CID 4571930

264927-50-6

Structural Information

Molecular Formula

C₇H₃Cl₂FO₄S

SMILES

C1=C(C(=CC(=C1S(=O)(=O)Cl)F)Cl)C(=O)O

InChI

InChI=1S/C7H3Cl2FO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

InChIKey

QOPIIRYHSQOQRN-UHFFFAOYSA-N

Compound name

2-chloro-5-chlorosulfonyl-4-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 271.91132 Da
Monoisotopic Mass: 2.2
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]+	272.91860	141.9
[M+Na]+	294.90054	153.7
[M-H]-	270.90404	144.2
[M+NH4]+	289.94514	159.8
[M+K]+	310.87448	148.2
[M+H-H2O]+	254.90858	138.8
[M+HCOO]-	316.90952	148.8
[M+CH3COO]-	330.92517	188.1
[M+Na-2H]-	292.88599	144.2
[M]+	271.91077	147.0
[M]-	271.91187	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe