CID 139598028

N,n-dimethyl-n-(3-sulfopropyl)-3-[[(perfluoropropyl)sulfonyl]amino]-1-propanaminium

Structural Information

Molecular Formula
C11H20F7N2O5S2
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C11H19F7N2O5S2/c1-20(2,7-4-8-26(21,22)23)6-3-5-19-27(24,25)11(17,18)9(12,13)10(14,15)16/h19H,3-8H2,1-2H3/p+1
InChIKey
YKNXTHVJGQBLAC-UHFFFAOYSA-O
Compound name
3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

457.0702 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.07748 185.0
[M+Na]+ 480.05942 188.6
[M-H]- 456.06292 189.0
[M+NH4]+ 475.10402 190.2
[M+K]+ 496.03336 188.5
[M+H-H2O]+ 440.06746 170.8
[M+HCOO]- 502.06840 205.9
[M+CH3COO]- 516.08405 219.9
[M+Na-2H]- 478.04487 178.1
[M]+ 457.06965 185.9
[M]- 457.07075 185.9
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.