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: 23
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]+	157.085916	132.7
[M+Na]+	179.067858	139.9
[M-H]-	155.071364	136.2
[M+NH4]+	174.112463	157.5
[M+K]+	195.041798	140.6
[M+H-H2O]+	139.075900	129.2
[M+HCOO]-	201.076841	153.2
[M+CH3COO]-	215.092491	175.0
[M+Na-2H]-	177.053306	136.8
[M]+	156.07809142	134.0
[M]-	156.07918858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe