CID 139596115

N,n-dimethyl-n-[3-[methyl[(perfluorohexyl)sulfonyl]amino]propyl]-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C15H22F13N2O5S2
SMILES
CN(CCC[N+](C)(C)CCCS(=O)(=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/C15H21F13N2O5S2/c1-29(6-4-7-30(2,3)8-5-9-36(31,32)33)37(34,35)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-9H2,1-3H3/p+1
InChIKey
MRKCUDDUFCQILC-UHFFFAOYSA-O
Compound name
dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

621.07623 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.08351 210.8
[M+Na]+ 644.06545 213.8
[M-H]- 620.06895 221.1
[M+NH4]+ 639.11005 222.8
[M+K]+ 660.03939 221.4
[M+H-H2O]+ 604.07349 194.2
[M+HCOO]- 666.07443 229.2
[M+CH3COO]- 680.09008 249.0
[M+Na-2H]- 642.05090 204.8
[M]+ 621.07568 212.5
[M]- 621.07678 212.5
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.