CID 138040526

4-(trifluoroacetyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H4ClF3O3S
SMILES
C1=CC(=CC=C1C(=O)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H4ClF3O3S/c9-16(14,15)6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
InChIKey
RQRJCAYXNBZUID-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroacetyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

271.95218 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.95946 144.9
[M+Na]+ 294.94140 155.5
[M-H]- 270.94490 145.6
[M+NH4]+ 289.98600 162.5
[M+K]+ 310.91534 150.8
[M+H-H2O]+ 254.94944 138.3
[M+HCOO]- 316.95038 154.1
[M+CH3COO]- 330.96603 189.7
[M+Na-2H]- 292.92685 148.5
[M]+ 271.95163 146.0
[M]- 271.95273 146.0
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