CID 24133

Diallyl 4,4-dicyanoheptanedioate

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄

SMILES

C=CCOC(=O)CCC(CCC(=O)OCC=C)(C#N)C#N

InChI

InChI=1S/C15H18N2O4/c1-3-9-20-13(18)5-7-15(11-16,12-17)8-6-14(19)21-10-4-2/h3-4H,1-2,5-10H2

InChIKey

GNIQOVYCZKBHMI-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) 4,4-dicyanoheptanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 290.12665 Da
Monoisotopic Mass: 1.4
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]+	291.133926	173.4
[M+Na]+	313.115868	180.4
[M-H]-	289.119374	175.0
[M+NH4]+	308.160473	183.6
[M+K]+	329.089808	178.9
[M+H-H2O]+	273.123910	158.5
[M+HCOO]-	335.124851	183.5
[M+CH3COO]-	349.140501	227.2
[M+Na-2H]-	311.101316	172.8
[M]+	290.12610142	168.9
[M]-	290.12719858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe