CID 89892

22892-95-1

Structural Information

Molecular Formula

C₇H₃Cl₂NO₆S

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)

InChIKey

AFRAGFLBINOHDV-UHFFFAOYSA-N

Compound name

4-chloro-3-chlorosulfonyl-5-nitrobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 298.90582 Da
Monoisotopic Mass: 1.9
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]+	299.91310	153.9
[M+Na]+	321.89504	166.1
[M+NH4]+	316.93964	159.8
[M+K]+	337.86898	163.2
[M-H]-	297.89854	153.7
[M+Na-2H]-	319.88049	157.5
[M]+	298.90527	156.3
[M]-	298.90637	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe