CID 290544

4,5-dimethoxy-1-cyanobenzocyclobutane

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

COC1=C(C=C2C(CC2=C1)C#N)OC

InChI

InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3

InChIKey

HJTHVTHXHHFXMJ-UHFFFAOYSA-N

Compound name

3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 189.07898 Da
Monoisotopic Mass: 0.6
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]+	190.08626	139.2
[M+Na]+	212.06820	147.9
[M+NH4]+	207.11280	141.3
[M+K]+	228.04214	140.4
[M-H]-	188.07170	132.0
[M+Na-2H]-	210.05365	140.3
[M]+	189.07843	136.6
[M]-	189.07953	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe