CID 14795714

Methyl 4-(oxiran-2-yl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC(=O)C1=CC=C(C=C1)C2CO2

InChI

InChI=1S/C10H10O3/c1-12-10(11)8-4-2-7(3-5-8)9-6-13-9/h2-5,9H,6H2,1H3

InChIKey

KYGSYIMJMQBOIS-UHFFFAOYSA-N

Compound name

methyl 4-(oxiran-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 178.06299 Da
Monoisotopic Mass: 1.8
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	135.1
[M+Na]+	201.05221	145.1
[M-H]-	177.05571	143.9
[M+NH4]+	196.09681	149.3
[M+K]+	217.02615	144.5
[M+H-H2O]+	161.06025	128.5
[M+HCOO]-	223.06119	158.7
[M+CH3COO]-	237.07684	182.7
[M+Na-2H]-	199.03766	142.4
[M]+	178.06244	140.5
[M]-	178.06354	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe