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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98961 139.5
[M+Na]+ 262.97155 150.4
[M-H]- 238.97505 141.6
[M+NH4]+ 258.01615 158.9
[M+K]+ 278.94549 145.8
[M+H-H2O]+ 222.97959 133.8
[M+HCOO]- 284.98053 150.7
[M+CH3COO]- 298.99618 187.2
[M+Na-2H]- 260.95700 141.8
[M]+ 239.98178 142.1
[M]- 239.98288 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.