CID 28413

17229-42-4

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

CCOC1=C(C=C(C=C1)C=C(C#N)C#N)OC

InChI

InChI=1S/C13H12N2O2/c1-3-17-12-5-4-10(7-13(12)16-2)6-11(8-14)9-15/h4-7H,3H2,1-2H3

InChIKey

BHNNTPFLKFAPCD-UHFFFAOYSA-N

Compound name

2-[(4-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.08987 Da
Monoisotopic Mass: 2.3
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]+	229.09715	160.1
[M+Na]+	251.07909	169.8
[M-H]-	227.08259	163.6
[M+NH4]+	246.12369	172.2
[M+K]+	267.05303	166.4
[M+H-H2O]+	211.08713	144.9
[M+HCOO]-	273.08807	172.5
[M+CH3COO]-	287.10372	220.7
[M+Na-2H]-	249.06454	161.1
[M]+	228.08932	154.1
[M]-	228.09042	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe