CID 2818289

Oprea1_231647

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₄

SMILES

COC1=CC(=C(C=C1C=C(C#N)C#N)C(=O)OC)OC

InChI

InChI=1S/C14H12N2O4/c1-18-12-6-13(19-2)11(14(17)20-3)5-10(12)4-9(7-15)8-16/h4-6H,1-3H3

InChIKey

CJLQPITWZYGOIG-UHFFFAOYSA-N

Compound name

methyl 5-(2,2-dicyanoethenyl)-2,4-dimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 272.0797 Da
Monoisotopic Mass: 1.8
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]+	273.086976	167.0
[M+Na]+	295.068918	176.6
[M-H]-	271.072424	170.6
[M+NH4]+	290.113523	177.8
[M+K]+	311.042858	174.1
[M+H-H2O]+	255.076960	151.6
[M+HCOO]-	317.077901	178.8
[M+CH3COO]-	331.093551	225.7
[M+Na-2H]-	293.054366	166.3
[M]+	272.07915142	162.3
[M]-	272.08024858	162.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.