CID 725029

35620-72-5

Structural Information

Molecular Formula

C₁₂H₉NO₂S

SMILES

C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)

InChIKey

MGIDOIDQQMOYTH-UHFFFAOYSA-N

Compound name

2-phenylsulfanylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 60
Patents: 231.0354 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.04268	147.7
[M+Na]+	254.02462	155.9
[M-H]-	230.02812	152.1
[M+NH4]+	249.06922	163.9
[M+K]+	269.99856	151.4
[M+H-H2O]+	214.03266	140.4
[M+HCOO]-	276.03360	164.5
[M+CH3COO]-	290.04925	185.1
[M+Na-2H]-	252.01007	151.6
[M]+	231.03485	148.9
[M]-	231.03595	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe