CID 139596852

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

Structural Information

Molecular Formula
C12H13F13N2O4S
SMILES
CN(C)CCC(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H13F13N2O4S/c1-27(2)4-3-5(6(28)29)26-32(30,31)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h5,26H,3-4H2,1-2H3,(H,28,29)
InChIKey
QWXDLYUKIWTNBJ-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

528.0388 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.046076 180.8
[M+Na]+ 551.028018 187.9
[M-H]- 527.031524 192.1
[M+NH4]+ 546.072623 192.4
[M+K]+ 567.001958 193.7
[M+H-H2O]+ 511.036060 171.1
[M+HCOO]- 573.037001 192.3
[M+CH3COO]- 587.052651 243.3
[M+Na-2H]- 549.013466 177.9
[M]+ 528.03825142 178.4
[M]- 528.03934858 178.4
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.