CID 85911

Oxiranecarboxylic acid, 3-phenyl-, 2-propenyl ester

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

C=CCOC(=O)C1C(O1)C2=CC=CC=C2

InChI

InChI=1S/C12H12O3/c1-2-8-14-12(13)11-10(15-11)9-6-4-3-5-7-9/h2-7,10-11H,1,8H2

InChIKey

GOGSOMHYWHWPJL-UHFFFAOYSA-N

Compound name

prop-2-enyl 3-phenyloxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.07864 Da
Monoisotopic Mass: 2.0
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]+	205.085916	143.0
[M+Na]+	227.067858	152.4
[M-H]-	203.071364	151.4
[M+NH4]+	222.112463	156.1
[M+K]+	243.041798	150.8
[M+H-H2O]+	187.075900	136.1
[M+HCOO]-	249.076841	166.1
[M+CH3COO]-	263.092491	187.7
[M+Na-2H]-	225.053306	149.2
[M]+	204.07809142	148.3
[M]-	204.07918858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe