CID 11286596

Methyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C12CCCCC1O2

InChI

InChI=1S/C8H12O3/c1-10-7(9)8-5-3-2-4-6(8)11-8/h6H,2-5H2,1H3

InChIKey

AJMGIOJRUFPGTD-UHFFFAOYSA-N

Compound name

methyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
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]+	157.085916	134.3
[M+Na]+	179.067858	143.0
[M-H]-	155.071364	140.3
[M+NH4]+	174.112463	152.0
[M+K]+	195.041798	143.9
[M+H-H2O]+	139.075900	129.4
[M+HCOO]-	201.076841	153.3
[M+CH3COO]-	215.092491	177.9
[M+Na-2H]-	177.053306	142.8
[M]+	156.07809142	137.5
[M]-	156.07918858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe