CID 15302

1575-57-1

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CCC(=O)COC(=O)C

InChI

InChI=1S/C6H10O3/c1-3-6(8)4-9-5(2)7/h3-4H2,1-2H3

InChIKey

LHGWJCBYBIICPP-UHFFFAOYSA-N

Compound name

2-oxobutyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 203
Patents: 130.06299 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]+	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