CID 6584

Methyl acetate

Structural Information

Molecular Formula

C₃H₆O₂

SMILES

CC(=O)OC

InChI

InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

InChIKey

KXKVLQRXCPHEJC-UHFFFAOYSA-N

Compound name

methyl acetate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 451
References: 87156
Patents: 74.03678 Da
Monoisotopic Mass: 0.2
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]+	75.044056	109.4
[M+Na]+	97.025998	118.0
[M-H]-	73.029504	110.4
[M+NH4]+	92.070603	133.9
[M+K]+	112.99994	119.5
[M+H-H2O]+	57.034040	105.7
[M+HCOO]-	119.03498	133.9
[M+CH3COO]-	133.05063	161.3
[M+Na-2H]-	95.011446	117.0
[M]+	74.036231	111.1
[M]-	74.037329	111.1

Literature stripe

literature stripe

Patent stripe

patents stripe