CID 304351

Methyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1CC2CCC1O2

InChI

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

InChIKey

UYMKMUZNHJKUQB-UHFFFAOYSA-N

Compound name

methyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
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	131.6
[M+Na]+	179.06786	139.9
[M+NH4]+	174.11246	140.4
[M+K]+	195.04180	139.4
[M-H]-	155.07136	132.3
[M+Na-2H]-	177.05331	132.0
[M]+	156.07809	132.6
[M]-	156.07919	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe