CID 21099281

Ethyl 4-cyclopropyl-3-oxobutanoate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)CC(=O)CC1CC1

InChI

InChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)5-7-3-4-7/h7H,2-6H2,1H3

InChIKey

CIAYBTYUFUUVDE-UHFFFAOYSA-N

Compound name

ethyl 4-cyclopropyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 170.0943 Da
Monoisotopic Mass: 1.3
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]+	171.101576	138.1
[M+Na]+	193.083518	146.3
[M-H]-	169.087024	142.6
[M+NH4]+	188.128123	153.7
[M+K]+	209.057458	144.8
[M+H-H2O]+	153.091560	132.2
[M+HCOO]-	215.092501	160.5
[M+CH3COO]-	229.108151	183.1
[M+Na-2H]-	191.068966	141.8
[M]+	170.09375142	143.3
[M]-	170.09484858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe