CID 2454959

2-[(3,4-dimethylphenyl)sulfanyl]pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C14H13NO2S
SMILES
CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)O)C
InChI
InChI=1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKey
CRLOVVXMPXCXPM-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

259.0667 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 157.3
[M+Na]+ 282.05592 171.8
[M+NH4]+ 277.10052 165.5
[M+K]+ 298.02986 162.9
[M-H]- 258.05942 161.0
[M+Na-2H]- 280.04137 165.2
[M]+ 259.06615 161.0
[M]- 259.06725 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.