CID 4441627

141693-19-8

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

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

InChI

InChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h4,6H,3H2,1-2H3

InChIKey

HWRHBSUZMNXAQK-UHFFFAOYSA-N

Compound name

methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 170.0579 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]+	171.065176	131.9
[M+Na]+	193.047118	140.7
[M-H]-	169.050624	136.1
[M+NH4]+	188.091723	154.4
[M+K]+	209.021058	140.8
[M+H-H2O]+	153.055160	127.2
[M+HCOO]-	215.056101	156.4
[M+CH3COO]-	229.071751	177.6
[M+Na-2H]-	191.032566	135.1
[M]+	170.05735142	135.2
[M]-	170.05844858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe