Metabolite Salicylic acid

Name

Salicylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CTH814P02Q

CAS number

Not Available

Weight

Average: 166.176
Monoisotopic: 166.062994182

Chemical Formula

C₉H₁₀O₃

InChI Key

UITFCFWKYAOJEJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3

IUPAC Name

methyl 2-hydroxy-4-methylbenzoate

SMILES

COC(=O)C1=C(O)C=C(C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-0900000000-c088b3c49445de08163f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1900000000-7b25fa2b7615621f9497
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-6e8b248f84ea505967bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-72ee1e53d6c9f35001ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0900-9200000000-8a764ac0097c89388b5e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05r0-9300000000-4025ed84d2a3626496a2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	136.62654	predicted	DeepCCS 1.0 (2019)
[M+H]+	139.40572	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.9036	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties