CID 543199

1,4-pentadien-3-one

Structural Information

Molecular Formula
C5H6O
SMILES
C=CC(=O)C=C
InChI
InChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2
InChIKey
UCUUFSAXZMGPGH-UHFFFAOYSA-N
Compound name
penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

52126
Patents

82.04186 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.049136 112.1
[M+Na]+ 105.03108 120.5
[M-H]- 81.034584 112.9
[M+NH4]+ 100.07568 136.1
[M+K]+ 121.00502 119.8
[M+H-H2O]+ 65.039120 108.5
[M+HCOO]- 127.04006 136.2
[M+CH3COO]- 141.05571 164.2
[M+Na-2H]- 103.01653 118.9
[M]+ 82.041311 111.8
[M]- 82.042409 111.8
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