CID 2776017

2,2,3,3,3-pentafluoropropyl p-toluenesulfonate

Structural Information

Molecular Formula
C10H9F5O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(F)(F)F)(F)F
InChI
InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
InChIKey
JBHQQXONFHOEQU-UHFFFAOYSA-N
Compound name
2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

304.01926 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02654 157.2
[M+Na]+ 327.00848 166.5
[M-H]- 303.01198 154.7
[M+NH4]+ 322.05308 172.5
[M+K]+ 342.98242 163.0
[M+H-H2O]+ 287.01652 147.5
[M+HCOO]- 349.01746 167.1
[M+CH3COO]- 363.03311 198.2
[M+Na-2H]- 324.99393 160.8
[M]+ 304.01871 155.0
[M]- 304.01981 155.0
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