CID 66814047

3-(trifluoromethylsulfonyl)acetophenone

Structural Information

Molecular Formula
C9H7F3O3S
SMILES
CC(=O)C1=CC(=CC=C1)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O3S/c1-6(13)7-3-2-4-8(5-7)16(14,15)9(10,11)12/h2-5H,1H3
InChIKey
DVVJIVHTJLTFKN-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethylsulfonyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

252.0068 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01408 145.4
[M+Na]+ 274.99602 154.9
[M-H]- 250.99952 145.8
[M+NH4]+ 270.04062 162.9
[M+K]+ 290.96996 151.8
[M+H-H2O]+ 235.00406 137.7
[M+HCOO]- 297.00500 158.6
[M+CH3COO]- 311.02065 188.9
[M+Na-2H]- 272.98147 148.6
[M]+ 252.00625 144.8
[M]- 252.00735 144.8
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