CID 139596128

Qapfsmd n=7

Structural Information

Molecular Formula
C14H18F15N2O3S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCO
InChI
InChI=1S/C14H18F15N2O3S/c1-31(2,6-7-32)5-3-4-30-35(33,34)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h30,32H,3-7H2,1-2H3/q+1
InChIKey
MSWCXVZOAMQIMJ-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

579.07983 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.08711 201.9
[M+Na]+ 602.06905 205.5
[M-H]- 578.07255 211.4
[M+NH4]+ 597.11365 209.9
[M+K]+ 618.04299 212.4
[M+H-H2O]+ 562.07709 183.8
[M+HCOO]- 624.07803 221.4
[M+CH3COO]- 638.09368 244.4
[M+Na-2H]- 600.05450 196.3
[M]+ 579.07928 199.2
[M]- 579.08038 199.2
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.