CID 69193

Cresentyl

Structural Information

Molecular Formula

C₁₄H₁₂O₂

SMILES

CC1=CC(=CC=C1)OC(=O)C2=CC=CC=C2

InChI

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

InChIKey

XYKFCIJKMCQULO-UHFFFAOYSA-N

Compound name

(3-methylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 196
Patents: 212.08372 Da
Monoisotopic Mass: 3.7
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]+	213.090996	145.4
[M+Na]+	235.072938	153.0
[M-H]-	211.076444	152.3
[M+NH4]+	230.117543	163.9
[M+K]+	251.046878	150.1
[M+H-H2O]+	195.080980	138.2
[M+HCOO]-	257.081921	169.5
[M+CH3COO]-	271.097571	186.6
[M+Na-2H]-	233.058386	151.6
[M]+	212.08317142	146.3
[M]-	212.08426858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe