CID 61296

Isoamyl acetoacetate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

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

InChI

InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3

InChIKey

XHRGPLDMNNGHCX-UHFFFAOYSA-N

Compound name

3-methylbutyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 416
Patents: 172.10994 Da
Monoisotopic Mass: 1.6
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]+	173.11722	139.1
[M+Na]+	195.09916	145.2
[M-H]-	171.10266	139.3
[M+NH4]+	190.14376	159.5
[M+K]+	211.07310	145.8
[M+H-H2O]+	155.10720	134.3
[M+HCOO]-	217.10814	160.2
[M+CH3COO]-	231.12379	182.2
[M+Na-2H]-	193.08461	141.0
[M]+	172.10939	142.6
[M]-	172.11049	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe