CID 69231

O-tolyl benzoate

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

CC1=CC=CC=C1OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H12O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3

InChIKey

YPMKPCAILYDVBN-UHFFFAOYSA-N

Compound name

(2-methylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 212.08372 Da
Monoisotopic Mass: 3.3
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]+	213.09100	146.3
[M+Na]+	235.07294	161.5
[M+NH4]+	230.11754	155.6
[M+K]+	251.04688	153.7
[M-H]-	211.07644	151.1
[M+Na-2H]-	233.05839	156.6
[M]+	212.08317	150.0
[M]-	212.08427	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe