CID 139445

3,5-dimethoxyphenylacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

COC1=CC(=CC(=C1)CC#N)OC

InChI

InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3

InChIKey

UUNRWZQWCNTSCV-UHFFFAOYSA-N

Compound name

2-(3,5-dimethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 177.07898 Da
Monoisotopic Mass: 1.5
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]+	178.086256	135.1
[M+Na]+	200.068198	145.9
[M-H]-	176.071704	138.9
[M+NH4]+	195.112803	153.8
[M+K]+	216.042138	143.8
[M+H-H2O]+	160.076240	123.1
[M+HCOO]-	222.077181	156.3
[M+CH3COO]-	236.092831	194.1
[M+Na-2H]-	198.053646	141.2
[M]+	177.07843142	133.7
[M]-	177.07952858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe