CID 2769355

4-acetylphenyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C9H7F3O4S
SMILES
CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKey
RUMMIUOXQGFCEP-UHFFFAOYSA-N
Compound name
(4-acetylphenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

268.0017 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00898 148.9
[M+Na]+ 290.99092 158.1
[M-H]- 266.99442 149.1
[M+NH4]+ 286.03552 165.6
[M+K]+ 306.96486 155.6
[M+H-H2O]+ 250.99896 140.9
[M+HCOO]- 312.99990 162.3
[M+CH3COO]- 327.01555 191.0
[M+Na-2H]- 288.97637 152.3
[M]+ 268.00115 149.7
[M]- 268.00225 149.7
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

No patent data available for this compound.