CID 169502200

Metoclopramide aldehyde metabolite

Structural Information

Molecular Formula
C10H11ClN2O3
SMILES
COC1=CC(=C(C=C1C(=O)NCC=O)Cl)N
InChI
InChI=1S/C10H11ClN2O3/c1-16-9-5-8(12)7(11)4-6(9)10(15)13-2-3-14/h3-5H,2,12H2,1H3,(H,13,15)
InChIKey
WKHDGZOIZLWMKT-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-2-methoxy-N-(2-oxoethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

242.04582 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05310 150.2
[M+Na]+ 265.03504 159.2
[M-H]- 241.03854 154.0
[M+NH4]+ 260.07964 168.2
[M+K]+ 281.00898 155.6
[M+H-H2O]+ 225.04308 144.8
[M+HCOO]- 287.04402 171.4
[M+CH3COO]- 301.05967 195.6
[M+Na-2H]- 263.02049 153.5
[M]+ 242.04527 153.3
[M]- 242.04637 153.3
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.