CID 12770164

Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1CCC2C(C1)O2

InChI

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

InChIKey

QCGKUFZYSPBMAY-UHFFFAOYSA-N

Compound name

methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1882
Patents: 156.07864 Da
Monoisotopic Mass: 0.7
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	132.8
[M+Na]+	179.06786	141.7
[M-H]-	155.07136	138.8
[M+NH4]+	174.11246	148.9
[M+K]+	195.04180	141.6
[M+H-H2O]+	139.07590	127.1
[M+HCOO]-	201.07684	152.1
[M+CH3COO]-	215.09249	179.5
[M+Na-2H]-	177.05331	139.7
[M]+	156.07809	136.0
[M]-	156.07919	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe