CID 71358123

Metoclopramide metabolite m10

Structural Information

Molecular Formula
C14H20ClN3O4
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H20ClN3O4/c1-4-17(5-2)7-6-16-14(19)10-8-11(15)12(18(20)21)9-13(10)22-3/h8-9H,4-7H2,1-3H3,(H,16,19)
InChIKey
PVUYBBJPARWTJY-UHFFFAOYSA-N
Compound name
5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

329.11423 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.121506 175.9
[M+Na]+ 352.103448 181.3
[M-H]- 328.106954 180.5
[M+NH4]+ 347.148053 190.2
[M+K]+ 368.077388 175.1
[M+H-H2O]+ 312.111490 174.0
[M+HCOO]- 374.112431 197.5
[M+CH3COO]- 388.128081 211.2
[M+Na-2H]- 350.088896 178.6
[M]+ 329.11368142 180.7
[M]- 329.11477858 180.7
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

patents stripe