CID 5064701

4-acetamidophenyl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C12H8F9NO4S
SMILES
CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23)
InChIKey
XKJVCVNWVBTHFU-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 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

433.00302 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.01030 180.3
[M+Na]+ 455.99224 188.1
[M-H]- 431.99574 172.6
[M+NH4]+ 451.03684 189.2
[M+K]+ 471.96618 184.3
[M+H-H2O]+ 416.00028 167.2
[M+HCOO]- 478.00122 182.7
[M+CH3COO]- 492.01687 222.5
[M+Na-2H]- 453.97769 183.8
[M]+ 433.00247 171.2
[M]- 433.00357 171.2
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.