CID 139596651

4-(dimethylamino)-2-{[(perfluorobutyl)sulfonyl]amino}butanoic acid

Structural Information

Molecular Formula
C10H13F9N2O4S
SMILES
CN(C)CCC(C(=O)O)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H13F9N2O4S/c1-21(2)4-3-5(6(22)23)20-26(24,25)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,20H,3-4H2,1-2H3,(H,22,23)
InChIKey
PQERBXWZEAWIKC-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.04523 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.05251 175.4
[M+Na]+ 451.03445 179.4
[M-H]- 427.03795 179.0
[M+NH4]+ 446.07905 180.1
[M+K]+ 467.00839 178.6
[M+H-H2O]+ 411.04249 163.1
[M+HCOO]- 473.04343 182.5
[M+CH3COO]- 487.05908 226.8
[M+Na-2H]- 449.01990 176.8
[M]+ 428.04468 168.6
[M]- 428.04578 168.6
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.