CID 77179

3623-15-2

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

556
Patents

130.04187 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.049146 127.4
[M+Na]+ 153.031088 137.8
[M-H]- 129.034594 129.8
[M+NH4]+ 148.075693 146.9
[M+K]+ 169.005028 133.9
[M+H-H2O]+ 113.039130 116.2
[M+HCOO]- 175.040071 145.7
[M+CH3COO]- 189.055721 180.8
[M+Na-2H]- 151.016536 133.4
[M]+ 130.04132142 121.5
[M]- 130.04241858 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

literature stripe

Patent stripe

patents stripe