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

28
Patents

245.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05834 152.1
[M+Na]+ 268.04028 159.9
[M-H]- 244.04378 156.4
[M+NH4]+ 263.08488 167.7
[M+K]+ 284.01422 155.1
[M+H-H2O]+ 228.04832 144.6
[M+HCOO]- 290.04926 168.6
[M+CH3COO]- 304.06491 188.0
[M+Na-2H]- 266.02573 155.5
[M]+ 245.05051 153.6
[M]- 245.05161 153.6
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

patents stripe