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]+ 529.04608 180.8
[M+Na]+ 551.02802 187.9
[M-H]- 527.03152 192.1
[M+NH4]+ 546.07262 192.4
[M+K]+ 567.00196 193.7
[M+H-H2O]+ 511.03606 171.1
[M+HCOO]- 573.03700 192.3
[M+CH3COO]- 587.05265 243.3
[M+Na-2H]- 549.01347 177.9
[M]+ 528.03825 178.4
[M]- 528.03935 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.