CID 429734

42096-33-3

Structural Information

Molecular Formula
C11H7F9O3S
SMILES
CC1=CC=CC=C1OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H7F9O3S/c1-6-4-2-3-5-7(6)23-24(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3
InChIKey
WZUNVFIAAJWKIF-UHFFFAOYSA-N
Compound name
(2-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

389.99722 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.00450 172.1
[M+Na]+ 412.98644 181.5
[M-H]- 388.98994 164.8
[M+NH4]+ 408.03104 183.3
[M+K]+ 428.96038 177.4
[M+H-H2O]+ 372.99448 159.4
[M+HCOO]- 434.99542 174.5
[M+CH3COO]- 449.01107 213.8
[M+Na-2H]- 410.97189 175.6
[M]+ 389.99667 163.4
[M]- 389.99777 163.4
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

No patent data available for this compound.