CID 102952

Oxiranylmethyl p-vinylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

C=CC1=CC=C(C=C1)C(=O)OCC2CO2

InChI

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

InChIKey

JFHBKKGEVRVZPE-UHFFFAOYSA-N

Compound name

oxiran-2-ylmethyl 4-ethenylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 680
Patents: 204.07864 Da
Monoisotopic Mass: 2.2
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