CID 14621640

Metoclopramide n4-sulfonate

Structural Information

Molecular Formula
C14H22ClN3O5S
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NS(=O)(=O)O)Cl
InChI
InChI=1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)
InChIKey
ZHMTXLHHLGRAPZ-UHFFFAOYSA-N
Compound name
[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

379.09686 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10414 183.2
[M+Na]+ 402.08608 188.5
[M-H]- 378.08958 186.7
[M+NH4]+ 397.13068 195.5
[M+K]+ 418.06002 185.1
[M+H-H2O]+ 362.09412 176.7
[M+HCOO]- 424.09506 197.1
[M+CH3COO]- 438.11071 222.1
[M+Na-2H]- 400.07153 184.2
[M]+ 379.09631 190.8
[M]- 379.09741 190.8
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