CID 809546

91718-65-9

Structural Information

Molecular Formula

C₁₃H₁₁NO₂S

SMILES

CC1=NC(=C(C=C1)C(=O)O)SC2=CC=CC=C2

InChI

InChI=1S/C13H11NO2S/c1-9-7-8-11(13(15)16)12(14-9)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

InChIKey

XHFRWZHWRQHZET-UHFFFAOYSA-N

Compound name

6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 245.05106 Da
Monoisotopic Mass: 3.2
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	151.9
[M+Na]+	268.04028	160.6
[M-H]-	244.04378	156.5
[M+NH4]+	263.08488	167.8
[M+K]+	284.01422	155.8
[M+H-H2O]+	228.04832	144.6
[M+HCOO]-	290.04926	168.4
[M+CH3COO]-	304.06491	189.2
[M+Na-2H]-	266.02573	154.6
[M]+	245.05051	153.8
[M]-	245.05161	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe