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

1
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

patents stripe