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]+ 357.04592 179.5
[M+Na]+ 379.02786 195.7
[M+NH4]+ 374.07246 188.0
[M+K]+ 395.00180 184.9
[M-H]- 355.03136 186.2
[M+Na-2H]- 377.01331 190.4
[M]+ 356.03809 184.7
[M]- 356.03919 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.