CID 12860205

2-propenoic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

C=CC(=O)OCC1CCC2C(C1)O2

InChI

InChI=1S/C10H14O3/c1-2-10(11)12-6-7-3-4-8-9(5-7)13-8/h2,7-9H,1,3-6H2

InChIKey

DPTGFYXXFXSRIR-UHFFFAOYSA-N

Compound name

7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4303
Patents: 182.0943 Da
Monoisotopic Mass: 1.6
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]+	183.101576	140.6
[M+Na]+	205.083518	148.9
[M-H]-	181.087024	146.2
[M+NH4]+	200.128123	155.5
[M+K]+	221.057458	147.7
[M+H-H2O]+	165.091560	134.5
[M+HCOO]-	227.092501	159.4
[M+CH3COO]-	241.108151	184.4
[M+Na-2H]-	203.068966	146.4
[M]+	182.09375142	143.7
[M]-	182.09484858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe