CID 14542963

4463-75-6

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1CC(C(=O)C1)C(=O)OC

InChI

InChI=1S/C8H12O3/c1-5-3-6(7(9)4-5)8(10)11-2/h5-6H,3-4H2,1-2H3

InChIKey

PMNNPLSKWIHMAT-UHFFFAOYSA-N

Compound name

methyl 4-methyl-2-oxocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 156.07864 Da
Monoisotopic Mass: 1.0
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]+	157.085916	131.2
[M+Na]+	179.067858	139.1
[M-H]-	155.071364	135.0
[M+NH4]+	174.112463	154.2
[M+K]+	195.041798	138.8
[M+H-H2O]+	139.075900	126.7
[M+HCOO]-	201.076841	154.0
[M+CH3COO]-	215.092491	175.9
[M+Na-2H]-	177.053306	133.3
[M]+	156.07809142	131.5
[M]-	156.07918858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe