CID 3732866

400770-85-6

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 178.3
[M+Na]+ 348.94952 182.9
[M+NH4]+ 343.99412 180.1
[M+K]+ 364.92346 177.9
[M-H]- 324.95302 170.9
[M+Na-2H]- 346.93497 177.9
[M]+ 325.95975 177.0
[M]- 325.96085 177.0
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