CID 184900

Prohexadione

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

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

InChI

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

InChIKey

BUCOQPHDYUOJSI-UHFFFAOYSA-N

Compound name

3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 8740
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]+	213.075746	140.8
[M+Na]+	235.057688	147.5
[M-H]-	211.061194	143.0
[M+NH4]+	230.102293	158.8
[M+K]+	251.031628	146.4
[M+H-H2O]+	195.065730	135.9
[M+HCOO]-	257.066671	159.0
[M+CH3COO]-	271.082321	185.2
[M+Na-2H]-	233.043136	141.1
[M]+	212.06792142	139.4
[M]-	212.06901858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe