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 156.0
[M+Na]+ 282.05592 165.1
[M-H]- 258.05942 160.8
[M+NH4]+ 277.10052 171.6
[M+K]+ 298.02986 160.1
[M+H-H2O]+ 242.06396 148.7
[M+HCOO]- 304.06490 172.1
[M+CH3COO]- 318.08055 193.3
[M+Na-2H]- 280.04137 157.5
[M]+ 259.06615 158.7
[M]- 259.06725 158.7
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.