CID 6422010

Methanol, oxo-, benzoate

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

C1=CC=C(C=C1)C(=O)OC=O

InChI

InChI=1S/C8H6O3/c9-6-11-8(10)7-4-2-1-3-5-7/h1-6H

InChIKey

GNNILMDCYQGMRH-UHFFFAOYSA-N

Compound name

formyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 5215
Patents: 150.0317 Da
Monoisotopic Mass: 1.6
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]+	151.038976	126.4
[M+Na]+	173.020918	134.6
[M-H]-	149.024424	130.3
[M+NH4]+	168.065523	147.4
[M+K]+	188.994858	133.8
[M+H-H2O]+	133.028960	120.8
[M+HCOO]-	195.029901	151.5
[M+CH3COO]-	209.045551	172.7
[M+Na-2H]-	171.006366	134.0
[M]+	150.03115142	128.2
[M]-	150.03224858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe