CID 3423468

1696-34-0

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

CC1=C(C(=O)CC1=O)O

InChI

InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h9H,2H2,1H3

InChIKey

HPIMTLHZUBCGFN-UHFFFAOYSA-N

Compound name

4-hydroxy-5-methylcyclopent-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 126.03169 Da
Monoisotopic Mass: 0.2
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]+	127.03897	119.2
[M+Na]+	149.02091	129.6
[M-H]-	125.02441	122.6
[M+NH4]+	144.06551	143.1
[M+K]+	164.99485	128.3
[M+H-H2O]+	109.02895	115.5
[M+HCOO]-	171.02989	143.6
[M+CH3COO]-	185.04554	167.8
[M+Na-2H]-	147.00636	123.5
[M]+	126.03114	119.5
[M]-	126.03224	119.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe