CID 228011

Methyl 3-methyl-3-phenyloxirane-2-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1(C(O1)C(=O)OC)C2=CC=CC=C2

InChI

InChI=1S/C11H12O3/c1-11(8-6-4-3-5-7-8)9(14-11)10(12)13-2/h3-7,9H,1-2H3

InChIKey

AGZSSAGYWIIPFE-UHFFFAOYSA-N

Compound name

methyl 3-methyl-3-phenyloxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 192.07864 Da
Monoisotopic Mass: 1.5
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]+	193.085916	139.9
[M+Na]+	215.067858	150.1
[M-H]-	191.071364	148.9
[M+NH4]+	210.112463	155.5
[M+K]+	231.041798	150.4
[M+H-H2O]+	175.075900	134.2
[M+HCOO]-	237.076841	162.8
[M+CH3COO]-	251.092491	185.2
[M+Na-2H]-	213.053306	147.7
[M]+	192.07809142	146.0
[M]-	192.07918858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe