Metabolite 4-(butylamino)benzoic acid

Name

4-(butylamino)benzoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KGL80FSD2F

CAS number

Not Available

Weight

Average: 193.246
Monoisotopic: 193.110278727

Chemical Formula

C₁₁H₁₅NO₂

InChI Key

YCCRFDDXAVMSLM-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

IUPAC Name

4-(butylamino)benzoic acid

SMILES

CCCCNC1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-c38c58046b6b993a1d7b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-b7622173a733eca758cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-2900000000-90007de381805bc6c914
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2900000000-bbc04275c9e059b5f10e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abc-2900000000-9b5a3bf822df67bca754
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-7addd6107e67678ed33d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.087574	predicted	DarkChem Lite v0.1.0
[M-H]-	141.7158	predicted	DeepCCS 1.0 (2019)
[M+H]+	157.536174	predicted	DarkChem Lite v0.1.0
[M+H]+	145.5436	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.489074	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.67935	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties