CID 121785

30680-84-3

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1(CCCC1=O)C(=O)OC

InChI

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

InChIKey

TZHZMYGNHVTEFA-UHFFFAOYSA-N

Compound name

methyl 1-methyl-2-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 156.07864 Da
Monoisotopic Mass: 0.9
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	131.0
[M+Na]+	179.06786	138.9
[M-H]-	155.07136	134.8
[M+NH4]+	174.11246	155.8
[M+K]+	195.04180	138.8
[M+H-H2O]+	139.07590	127.3
[M+HCOO]-	201.07684	153.8
[M+CH3COO]-	215.09249	174.3
[M+Na-2H]-	177.05331	135.1
[M]+	156.07809	131.3
[M]-	156.07919	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe