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

No literature data available for this compound.

Patent stripe

patents stripe