CID 131726675

Xlegjcwuxkrkjn-uhfffaoysa-m

Structural Information

Molecular Formula
C13H18F9NO4S
SMILES
CCCN(CCCCCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H18F9NO4S/c1-2-7-23(8-5-3-4-6-9(24)25)28(26,27)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3,(H,24,25)
InChIKey
JPOOMGCVOWFQLQ-UHFFFAOYSA-N
Compound name
6-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

455.08127 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.08855 178.8
[M+Na]+ 478.07049 185.5
[M-H]- 454.07399 182.5
[M+NH4]+ 473.11509 187.4
[M+K]+ 494.04443 188.0
[M+H-H2O]+ 438.07853 175.0
[M+HCOO]- 500.07947 193.3
[M+CH3COO]- 514.09512 229.6
[M+Na-2H]- 476.05594 187.9
[M]+ 455.08072 178.6
[M]- 455.08182 178.6
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.