CID 21888

5688-82-4

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃

SMILES

COC1=CC(=CC(=C1OC)OC)C=C(C#N)C#N

InChI

InChI=1S/C13H12N2O3/c1-16-11-5-9(4-10(7-14)8-15)6-12(17-2)13(11)18-3/h4-6H,1-3H3

InChIKey

SHANJVNUXNVEJC-UHFFFAOYSA-N

Compound name

2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 244.0848 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]+	245.09208	173.0
[M+Na]+	267.07402	181.4
[M+NH4]+	262.11862	172.8
[M+K]+	283.04796	171.5
[M-H]-	243.07752	162.5
[M+Na-2H]-	265.05947	171.6
[M]+	244.08425	169.9
[M]-	244.08535	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe