CID 12969456

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.080442 123.6
[M+Na]+ 133.062384 133.4
[M-H]- 109.065890 123.9
[M+NH4]+ 128.106989 144.3
[M+K]+ 149.036324 132.5
[M+H-H2O]+ 93.070426 114.1
[M+HCOO]- 155.071367 139.8
[M+CH3COO]- 169.087017 180.0
[M+Na-2H]- 131.047832 129.0
[M]+ 110.07261742 119.1
[M]- 110.07371458 119.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe