CID 3006749

Isopropyl 2,4-dioxovalerate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC(C)OC(=O)C(=O)CC(=O)C

InChI

InChI=1S/C8H12O4/c1-5(2)12-8(11)7(10)4-6(3)9/h5H,4H2,1-3H3

InChIKey

MTWDPRMKRJQPIO-UHFFFAOYSA-N

Compound name

propan-2-yl 2,4-dioxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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]+	173.08084	135.0
[M+Na]+	195.06278	141.5
[M-H]-	171.06628	135.4
[M+NH4]+	190.10738	155.2
[M+K]+	211.03672	142.7
[M+H-H2O]+	155.07082	130.4
[M+HCOO]-	217.07176	155.9
[M+CH3COO]-	231.08741	181.3
[M+Na-2H]-	193.04823	136.4
[M]+	172.07301	138.2
[M]-	172.07411	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.