CID 317060

61185-33-9

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1(CC1)C(=O)CC(=O)OC

InChI

InChI=1S/C8H12O3/c1-8(3-4-8)6(9)5-7(10)11-2/h3-5H2,1-2H3

InChIKey

ZYDKTOHTRUZGCH-UHFFFAOYSA-N

Compound name

methyl 3-(1-methylcyclopropyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 156.07864 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]+	157.08592	134.1
[M+Na]+	179.06786	143.3
[M-H]-	155.07136	139.1
[M+NH4]+	174.11246	152.1
[M+K]+	195.04180	143.0
[M+H-H2O]+	139.07590	129.7
[M+HCOO]-	201.07684	156.3
[M+CH3COO]-	215.09249	179.8
[M+Na-2H]-	177.05331	139.4
[M]+	156.07809	139.3
[M]-	156.07919	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe