CID 165573380

4-(difluoromethyl)-2-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₇ClF₂O₂S

SMILES

CC1=C(C=CC(=C1)C(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClF2O2S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4,8H,1H3

InChIKey

SKUTVVOKEASKEG-UHFFFAOYSA-N

Compound name

4-(difluoromethyl)-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.98233 Da
Monoisotopic Mass: 2.9
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]+	240.989606	139.5
[M+Na]+	262.971548	150.4
[M-H]-	238.975054	141.6
[M+NH4]+	258.016153	158.9
[M+K]+	278.945488	145.8
[M+H-H2O]+	222.979590	133.8
[M+HCOO]-	284.980531	150.7
[M+CH3COO]-	298.996181	187.2
[M+Na-2H]-	260.956996	141.8
[M]+	239.98178142	142.1
[M]-	239.98287858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.