CID 139596242

3-[(2-carboxyethyl)[(perfluorobutyl)sulfonyl]amino]-n,n,n-trimethyl-1-propanaminium

Structural Information

Molecular Formula
C13H20F9N2O4S
SMILES
C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H19F9N2O4S/c1-24(2,3)8-4-6-23(7-5-9(25)26)29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-8H2,1-3H3/p+1
InChIKey
NKBJZWLANCTRAP-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.1 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.10728 180.7
[M+Na]+ 494.08922 182.8
[M+NH4]+ 489.13382 183.9
[M+K]+ 510.06316 185.0
[M-H]- 470.09272 179.7
[M+Na-2H]- 492.07467 178.8
[M]+ 471.09945 181.6
[M]- 471.10055 181.6
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.