CID 77179

1-phenyl-2-propyn-1-one

Structural Information

Molecular Formula
C9H6O
SMILES
C#CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKey
JITPLZPWKYUTDM-UHFFFAOYSA-N
Compound name
1-phenylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

555
Patents

130.04187 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.04915 127.4
[M+Na]+ 153.03109 137.8
[M-H]- 129.03459 129.8
[M+NH4]+ 148.07569 146.9
[M+K]+ 169.00503 133.9
[M+H-H2O]+ 113.03913 116.2
[M+HCOO]- 175.04007 145.7
[M+CH3COO]- 189.05572 180.8
[M+Na-2H]- 151.01654 133.4
[M]+ 130.04132 121.5
[M]- 130.04242 121.5
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.