CID 97808

3-methylmuconolactone

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

CC1=CC(=O)OC1CC(=O)O

InChI

InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)

InChIKey

GXEVIPDDAUJTCF-UHFFFAOYSA-N

Compound name

2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 13
Patents: 156.04225 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]+	157.049526	127.9
[M+Na]+	179.031468	136.7
[M-H]-	155.034974	131.4
[M+NH4]+	174.076073	148.9
[M+K]+	195.005408	136.9
[M+H-H2O]+	139.039510	123.7
[M+HCOO]-	201.040451	150.2
[M+CH3COO]-	215.056101	172.6
[M+Na-2H]-	177.016916	132.1
[M]+	156.04170142	129.6
[M]-	156.04279858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe