CID 79832

3,4-dimethoxybenzylamine

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

COC1=C(C=C(C=C1)CN)OC

InChI

InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

InChIKey

DIVNUTGTTIRPQA-UHFFFAOYSA-N

Compound name

(3,4-dimethoxyphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 3571
Patents: 167.09464 Da
Monoisotopic Mass: 0.4
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]+	168.101916	134.1
[M+Na]+	190.083858	142.5
[M-H]-	166.087364	137.8
[M+NH4]+	185.128463	154.7
[M+K]+	206.057798	141.2
[M+H-H2O]+	150.091900	128.3
[M+HCOO]-	212.092841	159.5
[M+CH3COO]-	226.108491	181.8
[M+Na-2H]-	188.069306	140.1
[M]+	167.09409142	135.9
[M]-	167.09518858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe