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 157.2
[M+Na]+ 274.99602 164.9
[M+NH4]+ 270.04062 161.5
[M+K]+ 290.96996 159.7
[M-H]- 250.99952 152.4
[M+Na-2H]- 272.98147 159.5
[M]+ 252.00625 157.0
[M]- 252.00735 157.0
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