CID 139596088

Qapfsml n=3

Structural Information

Molecular Formula
C12H18F7N2O6S
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C12H17F7N2O6S/c1-21(2,7-9(24)25)5-3-4-20(6-8(22)23)28(26,27)12(18,19)10(13,14)11(15,16)17/h3-7H2,1-2H3,(H-,22,23,24,25)/p+1
InChIKey
MONIJQFNNNDUEZ-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

451.0774 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08468 185.9
[M+Na]+ 474.06662 192.7
[M-H]- 450.07012 195.7
[M+NH4]+ 469.11122 195.9
[M+K]+ 490.04056 191.6
[M+H-H2O]+ 434.07466 174.8
[M+HCOO]- 496.07560 200.5
[M+CH3COO]- 510.09125 222.1
[M+Na-2H]- 472.05207 180.5
[M]+ 451.07685 183.9
[M]- 451.07795 183.9
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.