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
4
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 179.3
[M+Na]+ 364.11892 182.6
[M-H]- 340.12242 181.9
[M+NH4]+ 359.16352 192.2
[M+K]+ 380.09286 180.7
[M+H-H2O]+ 324.12696 172.0
[M+HCOO]- 386.12790 193.4
[M+CH3COO]- 400.14355 210.3
[M+Na-2H]- 362.10437 178.3
[M]+ 341.12915 184.3
[M]- 341.13025 184.3
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.