CID 74555

4-phenyl-3-butyn-2-one

Structural Information

Molecular Formula
C10H8O
SMILES
CC(=O)C#CC1=CC=CC=C1
InChI
InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
InChIKey
UPEUQDJSUFHFQP-UHFFFAOYSA-N
Compound name
4-phenylbut-3-yn-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

256
Patents

144.05751 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06479 132.1
[M+Na]+ 167.04673 142.2
[M-H]- 143.05023 134.4
[M+NH4]+ 162.09133 151.2
[M+K]+ 183.02067 138.2
[M+H-H2O]+ 127.05477 120.8
[M+HCOO]- 189.05571 150.2
[M+CH3COO]- 203.07136 182.3
[M+Na-2H]- 165.03218 137.5
[M]+ 144.05696 126.4
[M]- 144.05806 126.4
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