CID 69002

597-04-6

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCOC(=O)C(C)(C)C(=O)C

InChI

InChI=1S/C8H14O3/c1-5-11-7(10)8(3,4)6(2)9/h5H2,1-4H3

InChIKey

NVAHZHOCRQCUBY-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 158.0943 Da
Monoisotopic Mass: 1.3
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]+	159.101576	133.1
[M+Na]+	181.083518	140.2
[M-H]-	157.087024	133.6
[M+NH4]+	176.128123	154.2
[M+K]+	197.057458	141.0
[M+H-H2O]+	141.091560	129.1
[M+HCOO]-	203.092501	153.9
[M+CH3COO]-	217.108151	178.6
[M+Na-2H]-	179.068966	137.6
[M]+	158.09375142	136.3
[M]-	158.09484858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe