CID 357427

Nsc616257

Structural Information

Molecular Formula
C9H7F5O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C(F)(F)F)(F)F
InChI
InChI=1S/C9H7F5O3S/c1-6-2-4-7(5-3-6)18(15,16)17-9(13,14)8(10,11)12/h2-5H,1H3
InChIKey
JKFYASKNENESEL-UHFFFAOYSA-N
Compound name
1,1,2,2,2-pentafluoroethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

290.0036 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01088 152.5
[M+Na]+ 312.99282 162.3
[M-H]- 288.99632 150.2
[M+NH4]+ 308.03742 168.4
[M+K]+ 328.96676 159.0
[M+H-H2O]+ 273.00086 143.0
[M+HCOO]- 335.00180 162.8
[M+CH3COO]- 349.01745 195.3
[M+Na-2H]- 310.97827 156.7
[M]+ 290.00305 150.0
[M]- 290.00415 150.0
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