CID 80113

Methyl coumalate

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

COC(=O)C1=COC(=O)C=C1

InChI

InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3

InChIKey

HHWWWZQYHPFCBY-UHFFFAOYSA-N

Compound name

methyl 6-oxopyran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 287
Patents: 154.02661 Da
Monoisotopic Mass: 0.4
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]+	155.033886	124.1
[M+Na]+	177.015828	133.7
[M-H]-	153.019334	129.3
[M+NH4]+	172.060433	144.1
[M+K]+	192.989768	134.7
[M+H-H2O]+	137.023870	118.8
[M+HCOO]-	199.024811	148.9
[M+CH3COO]-	213.040461	173.0
[M+Na-2H]-	175.001276	132.7
[M]+	154.02606142	128.1
[M]-	154.02715858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe