CID 139596419

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

Structural Information

Molecular Formula
C12H20F9N2O5S2
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3/p+1
InChIKey
OKJADBQCVYOGPD-UHFFFAOYSA-O
Compound name
dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.067 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.07428 190.1
[M+Na]+ 530.05622 193.1
[M-H]- 506.05972 195.8
[M+NH4]+ 525.10082 196.5
[M+K]+ 546.03016 195.4
[M+H-H2O]+ 490.06426 174.4
[M+HCOO]- 552.06520 210.6
[M+CH3COO]- 566.08085 228.4
[M+Na-2H]- 528.04167 183.3
[M]+ 507.06645 190.7
[M]- 507.06755 190.7
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.