CID 3016084

Propyl 2,4-dioxovalerate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCCOC(=O)C(=O)CC(=O)C

InChI

InChI=1S/C8H12O4/c1-3-4-12-8(11)7(10)5-6(2)9/h3-5H2,1-2H3

InChIKey

JTIYNCLFBJDPQN-UHFFFAOYSA-N

Compound name

propyl 2,4-dioxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 172.07356 Da
Monoisotopic Mass: 0.7
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]+	173.080836	135.4
[M+Na]+	195.062778	142.1
[M-H]-	171.066284	135.7
[M+NH4]+	190.107383	155.6
[M+K]+	211.036718	142.8
[M+H-H2O]+	155.070820	130.6
[M+HCOO]-	217.071761	157.2
[M+CH3COO]-	231.087411	180.3
[M+Na-2H]-	193.048226	137.9
[M]+	172.07301142	139.2
[M]-	172.07410858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe