CID 139596939

Pfsmbta n=4

Structural Information

Molecular Formula
C11H16F9N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C11H15F9N2O4S/c1-22(2,6-7(23)24)5-3-4-21-27(25,26)11(19,20)9(14,15)8(12,13)10(16,17)18/h21H,3-6H2,1-2H3/p+1
InChIKey
RMKCRAOZAOYBKQ-UHFFFAOYSA-O
Compound name
carboxymethyl-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

443.0687 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.07598 183.1
[M+Na]+ 466.05792 189.2
[M-H]- 442.06142 190.6
[M+NH4]+ 461.10252 189.9
[M+K]+ 482.03186 189.2
[M+H-H2O]+ 426.06596 169.3
[M+HCOO]- 488.06690 202.2
[M+CH3COO]- 502.08255 221.2
[M+Na-2H]- 464.04337 177.6
[M]+ 443.06815 180.8
[M]- 443.06925 180.8
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.