CID 54703006

27712-87-4

Structural Information

Molecular Formula

C₁₀H₁₂O₆

SMILES

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

InChI

InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3

InChIKey

XZBODPPGVQZFEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 15
Patents: 228.06339 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]+	229.07067	144.7
[M+Na]+	251.05261	152.3
[M-H]-	227.05611	146.2
[M+NH4]+	246.09721	161.7
[M+K]+	267.02655	151.9
[M+H-H2O]+	211.06065	139.4
[M+HCOO]-	273.06159	164.2
[M+CH3COO]-	287.07724	184.6
[M+Na-2H]-	249.03806	146.2
[M]+	228.06284	146.9
[M]-	228.06394	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe