CID 23631357

Ethyl 2-cyclopropyl-3-oxobutanoate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C(C1CC1)C(=O)C

InChI

InChI=1S/C9H14O3/c1-3-12-9(11)8(6(2)10)7-4-5-7/h7-8H,3-5H2,1-2H3

InChIKey

AWQFDRSQMHGUKB-UHFFFAOYSA-N

Compound name

ethyl 2-cyclopropyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 170.0943 Da
Monoisotopic Mass: 1.5
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]+	171.10158	137.3
[M+Na]+	193.08352	145.2
[M-H]-	169.08702	141.9
[M+NH4]+	188.12812	152.9
[M+K]+	209.05746	144.1
[M+H-H2O]+	153.09156	131.5
[M+HCOO]-	215.09250	158.7
[M+CH3COO]-	229.10815	184.0
[M+Na-2H]-	191.06897	139.9
[M]+	170.09375	141.9
[M]-	170.09485	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe