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

0
Patents

239.98233 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.989606 140.4
[M+Na]+ 262.971548 150.5
[M-H]- 238.975054 142.2
[M+NH4]+ 258.016153 159.5
[M+K]+ 278.945488 145.9
[M+H-H2O]+ 222.979590 134.5
[M+HCOO]- 284.980531 151.7
[M+CH3COO]- 298.996181 186.1
[M+Na-2H]- 260.956996 143.3
[M]+ 239.98178142 142.6
[M]- 239.98287858 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