CID 138621

5891-25-8

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

261
Patents

110.073166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.080442 123.9
[M+Na]+ 133.062384 133.7
[M-H]- 109.065890 124.2
[M+NH4]+ 128.106989 144.7
[M+K]+ 149.036324 132.8
[M+H-H2O]+ 93.070426 114.4
[M+HCOO]- 155.071367 140.1
[M+CH3COO]- 169.087017 179.4
[M+Na-2H]- 131.047832 129.3
[M]+ 110.07261742 119.3
[M]- 110.07371458 119.3
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