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

283
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 112.9
[M+Na]+ 105.03108 123.1
[M-H]- 81.034584 113.2
[M+NH4]+ 100.07568 134.5
[M+K]+ 121.00502 122.2
[M+H-H2O]+ 65.039120 103.2
[M+HCOO]- 127.04006 131.1
[M+CH3COO]- 141.05571 174.4
[M+Na-2H]- 103.01653 119.0
[M]+ 82.041311 108.2
[M]- 82.042409 108.2
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

No patent data available for this compound.