CID 24809749

960249-70-1

Structural Information

Molecular Formula
C11H11F3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2(CO2)C(F)(F)F
InChI
InChI=1S/C11H11F3O4S/c1-8-2-4-9(5-3-8)19(15,16)18-7-10(6-17-10)11(12,13)14/h2-5H,6-7H2,1H3
InChIKey
JNMFJRRMXRUZKR-UHFFFAOYSA-N
Compound name
[2-(trifluoromethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

296.03302 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04030 152.0
[M+Na]+ 319.02224 162.4
[M-H]- 295.02574 156.7
[M+NH4]+ 314.06684 163.6
[M+K]+ 334.99618 161.0
[M+H-H2O]+ 279.03028 144.0
[M+HCOO]- 341.03122 165.1
[M+CH3COO]- 355.04687 197.9
[M+Na-2H]- 317.00769 158.8
[M]+ 296.03247 157.1
[M]- 296.03357 157.1
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

patents stripe