CID 9977044

25b-nbome

Structural Information

Molecular Formula

C₁₈H₂₂BrNO₃

SMILES

COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC

InChI

InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3

InChIKey

SUXGNJVVBGJEFB-UHFFFAOYSA-N

Compound name

2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 50
References: 259
Patents: 379.0783 Da
Monoisotopic Mass: 3.9
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]+	380.08558	181.2
[M+Na]+	402.06752	190.8
[M-H]-	378.07102	190.0
[M+NH4]+	397.11212	196.9
[M+K]+	418.04146	179.3
[M+H-H2O]+	362.07556	178.3
[M+HCOO]-	424.07650	202.8
[M+CH3COO]-	438.09215	217.6
[M+Na-2H]-	400.05297	185.2
[M]+	379.07775	204.7
[M]-	379.07885	204.7

Literature stripe

literature stripe

Patent stripe

patents stripe