CID 115413

63951-48-4

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC(CC(C)(C=O)OC)C=O

InChI

InChI=1S/C8H14O3/c1-7(5-9)4-8(2,6-10)11-3/h5-7H,4H2,1-3H3

InChIKey

CKURPKAGDUSTMO-UHFFFAOYSA-N

Compound name

2-methoxy-2,4-dimethylpentanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 158.0943 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]+	159.10158	133.4
[M+Na]+	181.08352	140.6
[M-H]-	157.08702	133.8
[M+NH4]+	176.12812	154.5
[M+K]+	197.05746	141.0
[M+H-H2O]+	141.09156	129.3
[M+HCOO]-	203.09250	155.2
[M+CH3COO]-	217.10815	178.4
[M+Na-2H]-	179.06897	139.1
[M]+	158.09375	137.4
[M]-	158.09485	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe