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

No literature data available for this compound.

Patent stripe

patents stripe