CID 22964

2h-1-benzopyran-3,6-dicarboxylic acid, 2-oxo-, dimethyl ester

Structural Information

Molecular Formula

C₁₃H₁₀O₆

SMILES

COC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)OC

InChI

InChI=1S/C13H10O6/c1-17-11(14)7-3-4-10-8(5-7)6-9(12(15)18-2)13(16)19-10/h3-6H,1-2H3

InChIKey

MMXNNRGWPHCUFE-UHFFFAOYSA-N

Compound name

dimethyl 2-oxochromene-3,6-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.04773 Da
Monoisotopic Mass: 1.8
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]+	263.055006	150.5
[M+Na]+	285.036948	160.4
[M-H]-	261.040454	156.7
[M+NH4]+	280.081553	167.2
[M+K]+	301.010888	160.7
[M+H-H2O]+	245.044990	144.0
[M+HCOO]-	307.045931	172.6
[M+CH3COO]-	321.061581	195.2
[M+Na-2H]-	283.022396	156.6
[M]+	262.04718142	157.7
[M]-	262.04827858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe