CID 82412

Butyl 2,4-dioxopentanoate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CCCCOC(=O)C(=O)CC(=O)C

InChI

InChI=1S/C9H14O4/c1-3-4-5-13-9(12)8(11)6-7(2)10/h3-6H2,1-2H3

InChIKey

FOMYYQMPVKGWON-UHFFFAOYSA-N

Compound name

butyl 2,4-dioxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 186.0892 Da
Monoisotopic Mass: 1.1
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]+	187.09648	140.1
[M+Na]+	209.07842	146.4
[M-H]-	185.08192	140.2
[M+NH4]+	204.12302	159.8
[M+K]+	225.05236	146.9
[M+H-H2O]+	169.08646	135.1
[M+HCOO]-	231.08740	161.6
[M+CH3COO]-	245.10305	183.3
[M+Na-2H]-	207.06387	142.1
[M]+	186.08865	144.4
[M]-	186.08975	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe