CID 67406

Cresatin

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

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

InChIKey

OTGAHJPFNKQGAE-UHFFFAOYSA-N

Compound name

(3-methylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 1311
Patents: 150.06808 Da
Monoisotopic Mass: 2.1
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]+	151.075356	128.4
[M+Na]+	173.057298	136.9
[M-H]-	149.060804	132.6
[M+NH4]+	168.101903	150.0
[M+K]+	189.031238	136.1
[M+H-H2O]+	133.065340	123.2
[M+HCOO]-	195.066281	152.8
[M+CH3COO]-	209.081931	175.8
[M+Na-2H]-	171.042746	134.9
[M]+	150.06753142	130.3
[M]-	150.06862858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe