CID 152268

2-nitro-4-carboxyphenylsulfenyl chloride

Structural Information

Molecular Formula

C₇H₄ClNO₄S

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])SCl

InChI

InChI=1S/C7H4ClNO4S/c8-14-6-2-1-4(7(10)11)3-5(6)9(12)13/h1-3H,(H,10,11)

InChIKey

UUVOHMQWLRUWAU-UHFFFAOYSA-N

Compound name

4-chlorosulfanyl-3-nitrobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 232.95496 Da
Monoisotopic Mass: 2.7
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]+	233.96224	140.9
[M+Na]+	255.94418	149.0
[M-H]-	231.94768	143.8
[M+NH4]+	250.98878	158.5
[M+K]+	271.91812	141.1
[M+H-H2O]+	215.95222	141.3
[M+HCOO]-	277.95316	155.4
[M+CH3COO]-	291.96881	177.6
[M+Na-2H]-	253.92963	144.9
[M]+	232.95441	142.9
[M]-	232.95551	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe