CID 725043

955-54-4

Structural Information

Molecular Formula

C₁₂H₈ClNO₂S

SMILES

C1=CC(=C(N=C1)SC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H8ClNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)

InChIKey

FPKVNUOJWZFDNZ-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 18
Patents: 264.99643 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.00371	154.4
[M+Na]+	287.98565	169.8
[M+NH4]+	283.03025	163.3
[M+K]+	303.95959	160.3
[M-H]-	263.98915	158.2
[M+Na-2H]-	285.97110	163.1
[M]+	264.99588	158.6
[M]-	264.99698	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe