CID 110053

N,n,n-trimethyl-3-(carboxymethyl(perfluorooctylsulfonyl)amino)-1-propanaminium

Structural Information

Molecular Formula
C16H18F17N2O4S
SMILES
C[N+](C)(C)CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H17F17N2O4S/c1-35(2,3)6-4-5-34(7-8(36)37)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h4-7H2,1-3H3/p+1
InChIKey
HBCIQEOSBTUVDJ-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

657.0716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.07888 217.6
[M+Na]+ 680.06082 222.1
[M-H]- 656.06432 232.2
[M+NH4]+ 675.10542 231.7
[M+K]+ 696.03476 231.7
[M+H-H2O]+ 640.06886 200.8
[M+HCOO]- 702.06980 233.9
[M+CH3COO]- 716.08545 257.0
[M+Na-2H]- 678.04627 213.3
[M]+ 657.07105 216.2
[M]- 657.07215 216.2
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.