CID 135195205

Metoclopramide metabolite m9

Structural Information

Molecular Formula
C15H22ClN3O4
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC(=O)O)Cl
InChI
InChI=1S/C15H22ClN3O4/c1-4-19(5-2)7-6-17-14(20)10-8-11(16)12(18-15(21)22)9-13(10)23-3/h8-9,18H,4-7H2,1-3H3,(H,17,20)(H,21,22)
InChIKey
ISLNDDKDXYAILX-UHFFFAOYSA-N
Compound name
[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

343.12988 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13716 180.0
[M+Na]+ 366.11910 185.2
[M-H]- 342.12260 183.5
[M+NH4]+ 361.16370 193.6
[M+K]+ 382.09304 182.8
[M+H-H2O]+ 326.12714 173.2
[M+HCOO]- 388.12808 199.4
[M+CH3COO]- 402.14373 219.8
[M+Na-2H]- 364.10455 179.8
[M]+ 343.12933 185.4
[M]- 343.13043 185.4
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