CID 54592511

1-(chloromethyl)-4-difluoromethanesulfonylbenzene

Structural Information

Molecular Formula
C8H7ClF2O2S
SMILES
C1=CC(=CC=C1CCl)S(=O)(=O)C(F)F
InChI
InChI=1S/C8H7ClF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2
InChIKey
RYKZUMZCNPGQAC-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(difluoromethylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

239.98233 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98961 140.4
[M+Na]+ 262.97155 150.5
[M-H]- 238.97505 142.2
[M+NH4]+ 258.01615 159.5
[M+K]+ 278.94549 145.9
[M+H-H2O]+ 222.97959 134.5
[M+HCOO]- 284.98053 151.7
[M+CH3COO]- 298.99618 186.1
[M+Na-2H]- 260.95700 143.3
[M]+ 239.98178 142.6
[M]- 239.98288 142.6
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