CID 54477

Remoxipride

Structural Information

Molecular Formula

C₁₆H₂₃BrN₂O₃

SMILES

CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC

InChI

InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

InChIKey

GUJRSXAPGDDABA-NSHDSACASA-N

Compound name

3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 323
References: 3950
Patents: 370.0892 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.09648	180.8
[M+Na]+	393.07842	189.7
[M-H]-	369.08192	188.3
[M+NH4]+	388.12302	197.3
[M+K]+	409.05236	178.6
[M+H-H2O]+	353.08646	178.4
[M+HCOO]-	415.08740	199.3
[M+CH3COO]-	429.10305	214.6
[M+Na-2H]-	391.06387	180.9
[M]+	370.08865	201.0
[M]-	370.08975	201.0

Literature stripe

literature stripe

Patent stripe

patents stripe