CID 243003

Methyl 2-formylbenzoate

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

COC(=O)C1=CC=CC=C1C=O

InChI

InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3

InChIKey

YRMODRRGEUGHTF-UHFFFAOYSA-N

Compound name

methyl 2-formylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2053
Patents: 164.04735 Da
Monoisotopic Mass: 1.2
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]+	165.054626	130.2
[M+Na]+	187.036568	138.9
[M-H]-	163.040074	134.3
[M+NH4]+	182.081173	151.0
[M+K]+	203.010508	137.9
[M+H-H2O]+	147.044610	124.7
[M+HCOO]-	209.045551	154.9
[M+CH3COO]-	223.061201	176.9
[M+Na-2H]-	185.022016	136.6
[M]+	164.04680142	132.8
[M]-	164.04789858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe