CID 10931463

Methyl 2-methyl-4-oxobutanoate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3

InChIKey

MEHIMRNYHHEUFC-UHFFFAOYSA-N

Compound name

methyl 2-methyl-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2113
Patents: 130.06299 Da
Monoisotopic Mass: 0.1
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]+	131.070266	125.0
[M+Na]+	153.052208	132.5
[M-H]-	129.055714	125.6
[M+NH4]+	148.096813	147.1
[M+K]+	169.026148	133.4
[M+H-H2O]+	113.060250	120.6
[M+HCOO]-	175.061191	148.0
[M+CH3COO]-	189.076841	172.3
[M+Na-2H]-	151.037656	129.7
[M]+	130.06244142	127.9
[M]-	130.06353858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe