CID 594332

[4-(trifluoromethyl)phenyl]methanesulfonyl chloride

Structural Information

Molecular Formula
C8H6ClF3O2S
SMILES
C1=CC(=CC=C1CS(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
InChIKey
KKBNUPMMAGEQAT-UHFFFAOYSA-N
Compound name
[4-(trifluoromethyl)phenyl]methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

257.9729 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.98018 143.8
[M+Na]+ 280.96212 154.6
[M-H]- 256.96562 144.4
[M+NH4]+ 276.00672 162.3
[M+K]+ 296.93606 149.5
[M+H-H2O]+ 240.97016 137.1
[M+HCOO]- 302.97110 153.5
[M+CH3COO]- 316.98675 187.8
[M+Na-2H]- 278.94757 148.1
[M]+ 257.97235 144.7
[M]- 257.97345 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe