CID 71751546

Pethoxamid metabolite

Structural Information

Molecular Formula
C16H23NO5S
SMILES
CCOCCN(C(=O)CS(=O)(=O)O)C(=C(C)C)C1=CC=CC=C1
InChI
InChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)
InChIKey
GYARHYFRNLPDTJ-UHFFFAOYSA-N
Compound name
2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

341.1297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13698 178.2
[M+Na]+ 364.11892 184.7
[M+NH4]+ 359.16352 182.2
[M+K]+ 380.09286 180.4
[M-H]- 340.12242 176.5
[M+Na-2H]- 362.10437 180.2
[M]+ 341.12915 178.6
[M]- 341.13025 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.