CID 3715205

54090-42-5

Structural Information

Molecular Formula

C₇H₃Cl₂F₃O₂S

SMILES

C1=CC(=C(C=C1Cl)C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C7H3Cl2F3O2S/c8-4-1-2-6(15(9,13)14)5(3-4)7(10,11)12/h1-3H

InChIKey

DQKPVVIVMURTDM-UHFFFAOYSA-N

Compound name

4-chloro-2-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 277.9183 Da
Monoisotopic Mass: 3.5
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]+	278.92558	143.0
[M+Na]+	300.90752	155.2
[M-H]-	276.91102	143.8
[M+NH4]+	295.95212	161.4
[M+K]+	316.88146	149.2
[M+H-H2O]+	260.91556	137.6
[M+HCOO]-	322.91650	148.1
[M+CH3COO]-	336.93215	190.6
[M+Na-2H]-	298.89297	146.6
[M]+	277.91775	145.0
[M]-	277.91885	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe