CID 139596904

2-hydroxy-n,n-dimethyl-n-{3-[(perfluorobutanesulfonyl)amino]propyl}-3-sulfopropan-1-aminium

Structural Information

Molecular Formula
C12H20F9N2O6S2
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C12H19F9N2O6S2/c1-23(2,6-8(24)7-30(25,26)27)5-3-4-22-31(28,29)12(20,21)10(15,16)9(13,14)11(17,18)19/h8,22,24H,3-7H2,1-2H3/p+1
InChIKey
RFAWKHMSOKDKBP-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

523.0619 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.06918 189.2
[M+Na]+ 546.05112 191.2
[M-H]- 522.05462 196.5
[M+NH4]+ 541.09572 195.6
[M+K]+ 562.02506 194.1
[M+H-H2O]+ 506.05916 173.1
[M+HCOO]- 568.06010 206.0
[M+CH3COO]- 582.07575 228.5
[M+Na-2H]- 544.03657 182.1
[M]+ 523.06135 188.9
[M]- 523.06245 188.9
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.