Metabolite 4-Hydroxyhippuric acid

Name

4-Hydroxyhippuric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4E2MH5995F

CAS number

Not Available

Weight

Average: 195.174
Monoisotopic: 195.053157774

Chemical Formula

C₉H₉NO₄

InChI Key

ZMHLUFWWWPBTIU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

IUPAC Name

2-[(4-hydroxyphenyl)formamido]acetic acid

SMILES

OC(=O)CNC(=O)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-9800000000-7537d7f8c9d2681f1620
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-8900000000-b33edab78bf851776472
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9700000000-cad1f8f1be06f1fd7633
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9400000000-d32fdd41f420b31364c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-97a8383d2e67edb51028
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9100000000-e2a2ea725d19fd9bc70e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.869029	predicted	DarkChem Lite v0.1.0
[M-H]-	152.376629	predicted	DarkChem Lite v0.1.0
[M-H]-	152.275929	predicted	DarkChem Lite v0.1.0
[M-H]-	136.53212	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.373929	predicted	DarkChem Lite v0.1.0
[M+H]+	154.353429	predicted	DarkChem Lite v0.1.0
[M+H]+	154.536829	predicted	DarkChem Lite v0.1.0
[M+H]+	138.92769	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.565529	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.412829	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.622729	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.24786	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties