CID 12271748

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

COC(=O)C1CC2C=CC1O2

InChI

InChI=1S/C8H10O3/c1-10-8(9)6-4-5-2-3-7(6)11-5/h2-3,5-7H,4H2,1H3

InChIKey

OZONFNLDQRXRGI-UHFFFAOYSA-N

Compound name

methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 154.06299 Da
Monoisotopic Mass: 0.4
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]+	155.070266	130.7
[M+Na]+	177.052208	139.0
[M-H]-	153.055714	134.6
[M+NH4]+	172.096813	155.7
[M+K]+	193.026148	139.6
[M+H-H2O]+	137.060250	127.3
[M+HCOO]-	199.061191	152.7
[M+CH3COO]-	213.076841	174.6
[M+Na-2H]-	175.037656	135.9
[M]+	154.06244142	133.5
[M]-	154.06353858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe