CID 59183

Nicotinic acid, 2-(p-(phenylthio)anilino)-, sodium salt

Structural Information

Molecular Formula
C18H14N2O2S
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)NC3=C(C=CC=N3)C(=O)O
InChI
InChI=1S/C18H14N2O2S/c21-18(22)16-7-4-12-19-17(16)20-13-8-10-15(11-9-13)23-14-5-2-1-3-6-14/h1-12H,(H,19,20)(H,21,22)
InChIKey
KPERCHWXVOAVGX-UHFFFAOYSA-N
Compound name
2-(4-phenylsulfanylanilino)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.0776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08488 172.1
[M+Na]+ 345.06682 187.1
[M+NH4]+ 340.11142 180.3
[M+K]+ 361.04076 177.0
[M-H]- 321.07032 178.7
[M+Na-2H]- 343.05227 183.2
[M]+ 322.07705 176.6
[M]- 322.07815 176.6
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

No patent data available for this compound.