CID 140083

Pent-1-yn-3-one

Structural Information

Molecular Formula
C5H6O
SMILES
CCC(=O)C#C
InChI
InChI=1S/C5H6O/c1-3-5(6)4-2/h1H,4H2,2H3
InChIKey
GBCOTHPVQOTZKQ-UHFFFAOYSA-N
Compound name
pent-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

82.04186 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.049136 114.2
[M+Na]+ 105.03108 125.3
[M+NH4]+ 100.07568 119.2
[M+K]+ 121.00502 117.2
[M-H]- 81.034584 106.2
[M+Na-2H]- 103.01653 116.3
[M]+ 82.041311 112.6
[M]- 82.042409 112.6
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