CID 23452812

3-(difluoromethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H5ClF2O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)C(F)F
InChI
InChI=1S/C7H5ClF2O2S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4,7H
InChIKey
VPMCMNLJRWHISM-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

225.96669 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97397 135.8
[M+Na]+ 248.95591 146.3
[M-H]- 224.95941 137.7
[M+NH4]+ 244.00051 155.5
[M+K]+ 264.92985 141.9
[M+H-H2O]+ 208.96395 130.0
[M+HCOO]- 270.96489 147.4
[M+CH3COO]- 284.98054 183.1
[M+Na-2H]- 246.94136 139.2
[M]+ 225.96614 137.6
[M]- 225.96724 137.6
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

patents stripe