CID 94602

2,4-dimethylbenzyl acetate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h4-6H,7H2,1-3H3

InChIKey

IRJIWPLWQGRUAY-UHFFFAOYSA-N

Compound name

(2,4-dimethylphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 48
Patents: 178.09938 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]+	179.106656	136.9
[M+Na]+	201.088598	145.5
[M-H]-	177.092104	141.1
[M+NH4]+	196.133203	157.7
[M+K]+	217.062538	144.2
[M+H-H2O]+	161.096640	131.5
[M+HCOO]-	223.097581	160.6
[M+CH3COO]-	237.113231	183.0
[M+Na-2H]-	199.074046	141.6
[M]+	178.09883142	139.9
[M]-	178.09992858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe