CID 10947574

Desmethylraclopride

Structural Information

Molecular Formula
C14H18Cl2N2O3
SMILES
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2O)Cl)Cl)O
InChI
InChI=1S/C14H18Cl2N2O3/c1-2-18-5-3-4-8(18)7-17-14(21)11-12(19)9(15)6-10(16)13(11)20/h6,8,19-20H,2-5,7H2,1H3,(H,17,21)/t8-/m0/s1
InChIKey
DPQOMEPZWBXAMA-QMMMGPOBSA-N
Compound name
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

332.06946 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07674 174.4
[M+Na]+ 355.05868 182.6
[M-H]- 331.06218 176.9
[M+NH4]+ 350.10328 189.0
[M+K]+ 371.03262 176.1
[M+H-H2O]+ 315.06672 169.1
[M+HCOO]- 377.06766 183.5
[M+CH3COO]- 391.08331 205.0
[M+Na-2H]- 353.04413 171.8
[M]+ 332.06891 175.6
[M]- 332.07001 175.6
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