CID 3017868

68592-12-1

Structural Information

Molecular Formula

C₁₄H₈Cl₂O₅S

SMILES

C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C14H8Cl2O5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)

InChIKey

PYSORILUZXWKON-UHFFFAOYSA-N

Compound name

2-(4-chloro-3-chlorosulfonylbenzoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 357.94696 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]+	358.95424	174.3
[M+Na]+	380.93618	188.0
[M+NH4]+	375.98078	180.7
[M+K]+	396.91012	180.7
[M-H]-	356.93968	175.5
[M+Na-2H]-	378.92163	180.6
[M]+	357.94641	177.6
[M]-	357.94751	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe