CID 75613

2494-79-3

Structural Information

Molecular Formula

C₇H₄Cl₂O₄S

SMILES

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)

InChIKey

LYBQQYNSZYSUMT-UHFFFAOYSA-N

Compound name

4-chloro-3-chlorosulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 240
Patents: 253.92073 Da
Monoisotopic Mass: 2.1
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]+	254.92801	141.5
[M+Na]+	276.90995	152.4
[M-H]-	252.91345	144.9
[M+NH4]+	271.95455	159.9
[M+K]+	292.88389	147.3
[M+H-H2O]+	236.91799	139.1
[M+HCOO]-	298.91893	149.4
[M+CH3COO]-	312.93458	184.3
[M+Na-2H]-	274.89540	144.7
[M]+	253.92018	147.2
[M]-	253.92128	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe