CID 139595650

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

Structural Information

Molecular Formula
C15H20F13N2O4S
SMILES
C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H19F13N2O4S/c1-30(2,3)8-4-6-29(7-5-9(31)32)35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-8H2,1-3H3/p+1
InChIKey
JUXSJDOYJDYZRI-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

571.0936 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.10088 206.5
[M+Na]+ 594.08282 212.2
[M-H]- 570.08632 218.3
[M+NH4]+ 589.12742 218.9
[M+K]+ 610.05676 218.2
[M+H-H2O]+ 554.09086 191.4
[M+HCOO]- 616.09180 223.4
[M+CH3COO]- 630.10745 245.7
[M+Na-2H]- 592.06827 201.4
[M]+ 571.09305 205.0
[M]- 571.09415 205.0
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.