CID 101161

Diallyl hexahydrophthalate

Structural Information

Molecular Formula

C₁₄H₂₀O₄

SMILES

C=CCOC(=O)C1CCCCC1C(=O)OCC=C

InChI

InChI=1S/C14H20O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-4,11-12H,1-2,5-10H2

InChIKey

HEBKPAWCVUSXMB-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) cyclohexane-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 427
Patents: 252.13615 Da
Monoisotopic Mass: 2.8
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]+	253.14343	158.6
[M+Na]+	275.12537	162.4
[M-H]-	251.12887	160.8
[M+NH4]+	270.16997	175.3
[M+K]+	291.09931	160.6
[M+H-H2O]+	235.13341	152.3
[M+HCOO]-	297.13435	176.9
[M+CH3COO]-	311.15000	193.8
[M+Na-2H]-	273.11082	158.3
[M]+	252.13560	158.1
[M]-	252.13670	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe