CID 3020675

Methyl 2-acetyl-4-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,4H2,1-3H3

InChIKey

NXEIASUEVWZIDO-UHFFFAOYSA-N

Compound name

methyl 2-acetyl-4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 172.07356 Da
Monoisotopic Mass: -0.3
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	135.0
[M+Na]+	195.062778	141.5
[M-H]-	171.066284	135.4
[M+NH4]+	190.107383	155.2
[M+K]+	211.036718	142.7
[M+H-H2O]+	155.070820	130.4
[M+HCOO]-	217.071761	155.9
[M+CH3COO]-	231.087411	181.3
[M+Na-2H]-	193.048226	136.4
[M]+	172.07301142	138.2
[M]-	172.07410858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe