CID 45089911

Methyl bicyclo[3.1.0]hexane-3-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

COC(=O)C1CC2CC2C1

InChI

InChI=1S/C8H12O2/c1-10-8(9)7-3-5-2-6(5)4-7/h5-7H,2-4H2,1H3

InChIKey

MEXIJUAEDOEREY-UHFFFAOYSA-N

Compound name

methyl bicyclo[3.1.0]hexane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 140.08372 Da
Monoisotopic Mass: 1.4
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]+	141.09100	129.9
[M+Na]+	163.07294	141.1
[M+NH4]+	158.11754	139.5
[M+K]+	179.04688	139.0
[M-H]-	139.07644	137.5
[M+Na-2H]-	161.05839	135.7
[M]+	140.08317	134.6
[M]-	140.08427	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe