CID 138621

4,4-dimethylpent-1-yn-3-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC(C)(C)C(=O)C#C
InChI
InChI=1S/C7H10O/c1-5-6(8)7(2,3)4/h1H,2-4H3
InChIKey
XRWYQSOYUZOEQH-UHFFFAOYSA-N
Compound name
4,4-dimethylpent-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

110.073166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 122.4
[M+Na]+ 133.06238 132.9
[M+NH4]+ 128.10699 126.9
[M+K]+ 149.03632 125.5
[M-H]- 109.06589 113.8
[M+Na-2H]- 131.04783 123.9
[M]+ 110.07262 120.6
[M]- 110.07371 120.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe