CID 125492839

4-acetamido-3-chlorophenyl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C12H7ClF9NO4S
SMILES
CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C12H7ClF9NO4S/c1-5(24)23-8-3-2-6(4-7(8)13)27-28(25,26)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-4H,1H3,(H,23,24)
InChIKey
OSNHQRSDSSUDCW-UHFFFAOYSA-N
Compound name
(4-acetamido-3-chlorophenyl) 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

466.96405 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.97133 182.0
[M+Na]+ 489.95327 191.2
[M-H]- 465.95677 175.1
[M+NH4]+ 484.99787 190.8
[M+K]+ 505.92721 185.9
[M+H-H2O]+ 449.96131 170.0
[M+HCOO]- 511.96225 180.5
[M+CH3COO]- 525.97790 227.0
[M+Na-2H]- 487.93872 185.1
[M]+ 466.96350 175.6
[M]- 466.96460 175.6
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.