CID 757779

2-(benzylthio)nicotinic acid

Structural Information

Molecular Formula

C₁₃H₁₁NO₂S

SMILES

C1=CC=C(C=C1)CSC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)

InChIKey

OJNZDGDYAXCHPB-UHFFFAOYSA-N

Compound name

2-benzylsulfanylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 27
Patents: 245.05106 Da
Monoisotopic Mass: 2.7
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]+	246.05834	152.3
[M+Na]+	268.04028	166.3
[M+NH4]+	263.08488	160.8
[M+K]+	284.01422	157.3
[M-H]-	244.04378	155.9
[M+Na-2H]-	266.02573	161.0
[M]+	245.05051	155.9
[M]-	245.05161	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe