CID 68329

Isopropyl acetoacetate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

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

InChI

InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

InChIKey

GVIIRWAJDFKJMJ-UHFFFAOYSA-N

Compound name

propan-2-yl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 4418
Patents: 144.07864 Da
Monoisotopic Mass: 0.8
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]+	145.08592	129.6
[M+Na]+	167.06786	136.5
[M-H]-	143.07136	130.1
[M+NH4]+	162.11246	151.1
[M+K]+	183.04180	137.6
[M+H-H2O]+	127.07590	125.2
[M+HCOO]-	189.07684	151.3
[M+CH3COO]-	203.09249	176.2
[M+Na-2H]-	165.05331	132.6
[M]+	144.07809	132.3
[M]-	144.07919	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe