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 179.0
[M-H]- 321.07032 179.2
[M+NH4]+ 340.11142 183.8
[M+K]+ 361.04076 172.4
[M+H-H2O]+ 305.07486 162.9
[M+HCOO]- 367.07580 189.3
[M+CH3COO]- 381.09145 182.3
[M+Na-2H]- 343.05227 175.8
[M]+ 322.07705 172.4
[M]- 322.07815 172.4
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.