CID 112731

N-(2-carboxyethyl)-n,n-dimethyl-3-[[(perfluorohexyl)ethylsulfonyl]amino]propanaminium

Structural Information

Molecular Formula
C16H22F13N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C16H21F13N2O4S/c1-31(2,8-4-10(32)33)7-3-6-30-36(34,35)9-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h30H,3-9H2,1-2H3/p+1
InChIKey
STSGGDGRBYWSDX-UHFFFAOYSA-O
Compound name
2-carboxyethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

585.10925 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.11653 206.2
[M+Na]+ 608.09847 210.4
[M-H]- 584.10197 216.0
[M+NH4]+ 603.14307 215.3
[M+K]+ 624.07241 216.3
[M+H-H2O]+ 568.10651 189.4
[M+HCOO]- 630.10745 223.5
[M+CH3COO]- 644.12310 245.5
[M+Na-2H]- 606.08392 199.7
[M]+ 585.10870 203.4
[M]- 585.10980 203.4
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.