CID 66183

Diallyl isophthalate

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

C=CCOC(=O)C1=CC(=CC=C1)C(=O)OCC=C

InChI

InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2

InChIKey

OOORLLSLMPBSPT-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5491
Patents: 246.0892 Da
Monoisotopic Mass: 2.9
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]+	247.096476	153.9
[M+Na]+	269.078418	160.8
[M-H]-	245.081924	157.3
[M+NH4]+	264.123023	171.1
[M+K]+	285.052358	158.4
[M+H-H2O]+	229.086460	147.4
[M+HCOO]-	291.087401	176.6
[M+CH3COO]-	305.103051	192.6
[M+Na-2H]-	267.063866	156.5
[M]+	246.08865142	157.6
[M]-	246.08974858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe