CID 25998

Oxiran-2-ylmethyl benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1C(O1)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C10H10O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

XRQKARZTFMEBBY-UHFFFAOYSA-N

Compound name

oxiran-2-ylmethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4405
Patents: 178.06299 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]+	179.07027	135.6
[M+Na]+	201.05221	144.7
[M-H]-	177.05571	144.0
[M+NH4]+	196.09681	149.5
[M+K]+	217.02615	144.2
[M+H-H2O]+	161.06025	128.7
[M+HCOO]-	223.06119	159.3
[M+CH3COO]-	237.07684	181.6
[M+Na-2H]-	199.03766	143.5
[M]+	178.06244	140.5
[M]-	178.06354	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe