CID 304499

18064-04-5

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

CC12C=CC(O1)C(=C2C(=O)OC)C(=O)OC

InChI

InChI=1S/C11H12O5/c1-11-5-4-6(16-11)7(9(12)14-2)8(11)10(13)15-3/h4-6H,1-3H3

InChIKey

YMLYGZRGLAHWMQ-UHFFFAOYSA-N

Compound name

dimethyl 1-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 224.06847 Da
Monoisotopic Mass: 0.3
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]+	225.07575	146.1
[M+Na]+	247.05769	155.8
[M-H]-	223.06119	150.8
[M+NH4]+	242.10229	170.6
[M+K]+	263.03163	156.5
[M+H-H2O]+	207.06573	143.5
[M+HCOO]-	269.06667	168.2
[M+CH3COO]-	283.08232	187.5
[M+Na-2H]-	245.04314	150.7
[M]+	224.06792	153.7
[M]-	224.06902	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe