CID 349972

3,3-dimethyl-2-oxobutanal

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C6H10O2/c1-6(2,3)5(8)4-7/h4H,1-3H3

InChIKey

ASONUAQLGIPYMA-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-oxobutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 250
Patents: 114.06808 Da
Monoisotopic Mass: 1.0
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]+	115.075356	121.0
[M+Na]+	137.057298	129.2
[M-H]-	113.060804	121.9
[M+NH4]+	132.101903	144.0
[M+K]+	153.031238	129.6
[M+H-H2O]+	97.065340	117.6
[M+HCOO]-	159.066281	143.2
[M+CH3COO]-	173.081931	169.7
[M+Na-2H]-	135.042746	127.8
[M]+	114.06753142	122.7
[M]-	114.06862858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe