CID 70966

Vanillylamine

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

COC1=C(C=CC(=C1)CN)O

InChI

InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3

InChIKey

WRPWWVNUCXQDQV-UHFFFAOYSA-N

Compound name

4-(aminomethyl)-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 31
References: 2407
Patents: 153.07898 Da
Monoisotopic Mass: -0.2
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]+	154.086256	130.1
[M+Na]+	176.068198	138.5
[M-H]-	152.071704	132.5
[M+NH4]+	171.112803	150.5
[M+K]+	192.042138	136.5
[M+H-H2O]+	136.076240	124.7
[M+HCOO]-	198.077181	154.3
[M+CH3COO]-	212.092831	176.2
[M+Na-2H]-	174.053646	136.1
[M]+	153.07843142	129.6
[M]-	153.07952858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe