CID 3732866

([3,5-bis(trifluoromethyl)phenyl]methyl)sulfonyl chloride

Structural Information

Molecular Formula
C9H5ClF6O2S
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CS(=O)(=O)Cl
InChI
InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
InChIKey
XLLFBEQKESGDJW-UHFFFAOYSA-N
Compound name
[3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

325.9603 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.96758 154.6
[M+Na]+ 348.94952 166.1
[M-H]- 324.95302 151.6
[M+NH4]+ 343.99412 170.3
[M+K]+ 364.92346 160.2
[M+H-H2O]+ 308.95756 145.4
[M+HCOO]- 370.95850 159.3
[M+CH3COO]- 384.97415 200.3
[M+Na-2H]- 346.93497 157.3
[M]+ 325.95975 151.8
[M]- 325.96085 151.8
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