CID 12538469

2,2-dimethyl-3-oxopropyl acetate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(=O)OCC(C)(C)C=O

InChI

InChI=1S/C7H12O3/c1-6(9)10-5-7(2,3)4-8/h4H,5H2,1-3H3

InChIKey

GXYDISAHHSQZRO-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-oxopropyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 298
Patents: 144.07864 Da
Monoisotopic Mass: 0.5
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]+	145.08592	128.8
[M+Na]+	167.06786	136.6
[M-H]-	143.07136	129.5
[M+NH4]+	162.11246	150.6
[M+K]+	183.04180	137.2
[M+H-H2O]+	127.07590	125.0
[M+HCOO]-	189.07684	151.0
[M+CH3COO]-	203.09249	174.7
[M+Na-2H]-	165.05331	135.1
[M]+	144.07809	132.4
[M]-	144.07919	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe