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

14
Patents

322.0776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.084876 172.1
[M+Na]+ 345.066818 179.0
[M-H]- 321.070324 179.2
[M+NH4]+ 340.111423 183.8
[M+K]+ 361.040758 172.4
[M+H-H2O]+ 305.074860 162.9
[M+HCOO]- 367.075801 189.3
[M+CH3COO]- 381.091451 182.3
[M+Na-2H]- 343.052266 175.8
[M]+ 322.07705142 172.4
[M]- 322.07814858 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

patents stripe