CID 7150

Methyl benzoate

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

COC(=O)C1=CC=CC=C1

InChI

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

QPJVMBTYPHYUOC-UHFFFAOYSA-N

Compound name

methyl benzoate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 218
References: 61225
Patents: 136.05243 Da
Monoisotopic Mass: 2.1
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]+	137.05971	124.6
[M+Na]+	159.04165	132.6
[M-H]-	135.04515	128.6
[M+NH4]+	154.08625	146.4
[M+K]+	175.01559	132.0
[M+H-H2O]+	119.04969	119.3
[M+HCOO]-	181.05063	149.3
[M+CH3COO]-	195.06628	171.6
[M+Na-2H]-	157.02710	132.3
[M]+	136.05188	125.7
[M]-	136.05298	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe