CID 510877

Chembl16376

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

C1CCC(CC1)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C10H14O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)

InChIKey

ITKAOMDWZVPIFX-UHFFFAOYSA-N

Compound name

4-cyclohexyl-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 198.0892 Da
Monoisotopic Mass: 1.6
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]+	199.09648	143.0
[M+Na]+	221.07842	146.4
[M-H]-	197.08192	144.0
[M+NH4]+	216.12302	160.7
[M+K]+	237.05236	145.7
[M+H-H2O]+	181.08646	137.4
[M+HCOO]-	243.08740	159.8
[M+CH3COO]-	257.10305	181.0
[M+Na-2H]-	219.06387	143.6
[M]+	198.08865	138.9
[M]-	198.08975	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe