CID 572025

O-tolyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C8H7F3O3S
SMILES
CC1=CC=CC=C1OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H7F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h2-5H,1H3
InChIKey
RBOGJRXPKONDGC-UHFFFAOYSA-N
Compound name
(2-methylphenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

240.0068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.01408 142.8
[M+Na]+ 262.99602 152.8
[M-H]- 238.99952 143.3
[M+NH4]+ 258.04062 161.0
[M+K]+ 278.96996 150.0
[M+H-H2O]+ 223.00406 135.1
[M+HCOO]- 285.00500 157.2
[M+CH3COO]- 299.02065 186.0
[M+Na-2H]- 260.98147 147.5
[M]+ 240.00625 143.2
[M]- 240.00735 143.2
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