CID 2560348

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
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]+ 260.073976 156.0
[M+Na]+ 282.055918 165.1
[M-H]- 258.059424 160.8
[M+NH4]+ 277.100523 171.6
[M+K]+ 298.029858 160.1
[M+H-H2O]+ 242.063960 148.7
[M+HCOO]- 304.064901 172.1
[M+CH3COO]- 318.080551 193.3
[M+Na-2H]- 280.041366 157.5
[M]+ 259.06615142 158.7
[M]- 259.06724858 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.