CID 3064054

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

Structural Information

Molecular Formula
C18H13ClN2O2S
SMILES
C1=CC(=C(N=C1)NC2=CC=C(C=C2)SC3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C18H13ClN2O2S/c19-12-3-7-14(8-4-12)24-15-9-5-13(6-10-15)21-17-16(18(22)23)2-1-11-20-17/h1-11H,(H,20,21)(H,22,23)
InChIKey
BRKCBHKVMGFYNV-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)sulfanylanilino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03864 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.045916 177.7
[M+Na]+ 379.027858 186.1
[M-H]- 355.031364 185.1
[M+NH4]+ 374.072463 189.3
[M+K]+ 395.001798 178.2
[M+H-H2O]+ 339.035900 169.4
[M+HCOO]- 401.036841 190.3
[M+CH3COO]- 415.052491 187.9
[M+Na-2H]- 377.013306 180.3
[M]+ 356.03809142 180.7
[M]- 356.03918858 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.