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

103
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

literature stripe

Patent stripe

patents stripe