CID 5001295

Ghl.pd_mitscher_leg0.521

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC1=CC(=O)C=C(C1=O)CC=C

InChI

InChI=1S/C10H10O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h3,5-6H,1,4H2,2H3

InChIKey

SADMZRGJXMTBLW-UHFFFAOYSA-N

Compound name

2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 178.06299 Da
Monoisotopic Mass: 0.8
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]+	179.07027	136.2
[M+Na]+	201.05221	148.9
[M+NH4]+	196.09681	143.7
[M+K]+	217.02615	142.7
[M-H]-	177.05571	137.3
[M+Na-2H]-	199.03766	141.5
[M]+	178.06244	138.1
[M]-	178.06354	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe