CID 600973

14309-24-1

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CC1=C(CC(=C(C1)C(=O)OC)C(=O)OC)C

InChI

InChI=1S/C12H16O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h5-6H2,1-4H3

InChIKey

CVFAUXQYWPECKA-UHFFFAOYSA-N

Compound name

dimethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 224.10486 Da
Monoisotopic Mass: 1.1
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]+	225.112136	146.8
[M+Na]+	247.094078	154.8
[M-H]-	223.097584	150.9
[M+NH4]+	242.138683	165.7
[M+K]+	263.068018	154.4
[M+H-H2O]+	207.102120	141.2
[M+HCOO]-	269.103061	168.3
[M+CH3COO]-	283.118711	191.1
[M+Na-2H]-	245.079526	148.2
[M]+	224.10431142	150.6
[M]-	224.10540858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe