CID 7165

Ethyl benzoate

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

MTZQAGJQAFMTAQ-UHFFFAOYSA-N

Compound name

ethyl benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 56
References: 87725
Patents: 150.06808 Da
Monoisotopic Mass: 2.6
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]+	151.07536	129.4
[M+Na]+	173.05730	136.9
[M-H]-	149.06080	133.2
[M+NH4]+	168.10190	150.6
[M+K]+	189.03124	136.0
[M+H-H2O]+	133.06534	123.9
[M+HCOO]-	195.06628	153.8
[M+CH3COO]-	209.08193	174.7
[M+Na-2H]-	171.04275	136.5
[M]+	150.06753	130.8
[M]-	150.06863	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe