CID 71443515

58510-75-1

Structural Information

Molecular Formula
C12H7F9O3S
SMILES
C1=CC=C(C=C1)C(=O)CS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F9O3S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)6-8(22)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LGUFKWJTKTVTLU-UHFFFAOYSA-N
Compound name
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.99722 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.00450 174.1
[M+Na]+ 424.98644 182.3
[M-H]- 400.98994 166.4
[M+NH4]+ 420.03104 184.4
[M+K]+ 440.96038 177.9
[M+H-H2O]+ 384.99448 161.3
[M+HCOO]- 446.99542 175.5
[M+CH3COO]- 461.01107 215.3
[M+Na-2H]- 422.97189 177.0
[M]+ 401.99667 164.2
[M]- 401.99777 164.2
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

No patent data available for this compound.