CID 67942

2,2,2-trifluoroethyl tosylate

Structural Information

Molecular Formula
C9H9F3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)F
InChI
InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
InChIKey
IGKCQDUYZULGBM-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1856
Patents

254.02245 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02973 147.4
[M+Na]+ 277.01167 157.0
[M-H]- 253.01517 147.7
[M+NH4]+ 272.05627 165.0
[M+K]+ 292.98561 153.9
[M+H-H2O]+ 237.01971 139.5
[M+HCOO]- 299.02065 161.5
[M+CH3COO]- 313.03630 189.0
[M+Na-2H]- 274.99712 151.6
[M]+ 254.02190 148.1
[M]- 254.02300 148.1
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.