CID 54942

82935-27-1

Structural Information

Molecular Formula

C₁₆H₂₂BrClN₂O₃

SMILES

CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Cl)OC

InChI

InChI=1S/C16H22BrClN2O3/c1-4-20-7-5-6-10(20)9-19-16(21)13-14(22-2)11(17)8-12(18)15(13)23-3/h8,10H,4-7,9H2,1-3H3,(H,19,21)

InChIKey

MWGNFOKKFFBHLD-UHFFFAOYSA-N

Compound name

3-bromo-5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 404.05023 Da
Monoisotopic Mass: 2.7
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]+	405.05751	186.4
[M+Na]+	427.03945	197.1
[M-H]-	403.04295	194.1
[M+NH4]+	422.08405	202.8
[M+K]+	443.01339	184.2
[M+H-H2O]+	387.04749	184.8
[M+HCOO]-	449.04843	200.5
[M+CH3COO]-	463.06408	219.1
[M+Na-2H]-	425.02490	185.5
[M]+	404.04968	208.8
[M]-	404.05078	208.8

Literature stripe

literature stripe

Patent stripe

patents stripe