CID 139595432

Qapfsmd n=6

Structural Information

Molecular Formula
C13H18F13N2O3S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCO
InChI
InChI=1S/C13H18F13N2O3S/c1-28(2,6-7-29)5-3-4-27-32(30,31)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27,29H,3-7H2,1-2H3/q+1
InChIKey
IPCCWNWHJVOPTJ-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

529.08307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.09035 195.6
[M+Na]+ 552.07229 199.8
[M-H]- 528.07579 203.7
[M+NH4]+ 547.11689 202.5
[M+K]+ 568.04623 204.6
[M+H-H2O]+ 512.08033 178.5
[M+HCOO]- 574.08127 215.6
[M+CH3COO]- 588.09692 236.7
[M+Na-2H]- 550.05774 189.7
[M]+ 529.08252 193.0
[M]- 529.08362 193.0
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.