CID 101890

876-98-2

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3

InChIKey

UDDBRJGGGUMTQZ-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 164.08372 Da
Monoisotopic Mass: 2.3
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]+	165.09100	132.1
[M+Na]+	187.07294	141.2
[M-H]-	163.07644	136.6
[M+NH4]+	182.11754	153.5
[M+K]+	203.04688	140.1
[M+H-H2O]+	147.08098	127.0
[M+HCOO]-	209.08192	156.2
[M+CH3COO]-	223.09757	180.0
[M+Na-2H]-	185.05839	137.4
[M]+	164.08317	134.8
[M]-	164.08427	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe