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
2
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 193.6
[M+Na]+ 494.08922 200.7
[M-H]- 470.09272 202.3
[M+NH4]+ 489.13382 203.8
[M+K]+ 510.06316 202.0
[M+H-H2O]+ 454.09726 181.1
[M+HCOO]- 516.09820 211.2
[M+CH3COO]- 530.11385 229.7
[M+Na-2H]- 492.07467 188.2
[M]+ 471.09945 192.4
[M]- 471.10055 192.4
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.