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

293
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

literature stripe

Patent stripe

patents stripe