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

1928
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

literature stripe

Patent stripe

patents stripe