CID 86385

Regalis

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

CCC(=C1C(=O)CC(CC1=O)C(=O)O)O

InChI

InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)

InChIKey

HLVQZEMFVYGIGH-UHFFFAOYSA-N

Compound name

4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 17
References: 10289
Patents: 212.06847 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]+	213.07575	145.2
[M+Na]+	235.05769	153.3
[M+NH4]+	230.10229	150.1
[M+K]+	251.03163	150.8
[M-H]-	211.06119	143.0
[M+Na-2H]-	233.04314	145.6
[M]+	212.06792	145.0
[M]-	212.06902	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe