CID 12969456

Schembl15447175

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

CC(=O)C(C)(C)C#C

InChI

InChI=1S/C7H10O/c1-5-7(3,4)6(2)8/h1H,2-4H3

InChIKey

JNSCOQNHOVZAJZ-UHFFFAOYSA-N

Compound name

3,3-dimethylpent-4-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 110.073166 Da
Monoisotopic Mass: 1.1
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]+	111.08044	123.6
[M+Na]+	133.06238	133.4
[M-H]-	109.06589	123.9
[M+NH4]+	128.10699	144.3
[M+K]+	149.03632	132.5
[M+H-H2O]+	93.070426	114.1
[M+HCOO]-	155.07137	139.8
[M+CH3COO]-	169.08702	180.0
[M+Na-2H]-	131.04783	129.0
[M]+	110.07262	119.1
[M]-	110.07371	119.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe