CID 13028

768-03-6

Structural Information

Molecular Formula
C9H8O
SMILES
C=CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKey
KUIZKZHDMPERHR-UHFFFAOYSA-N
Compound name
1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

13291
Patents

132.05751 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.064786 124.3
[M+Na]+ 155.046728 132.1
[M-H]- 131.050234 128.1
[M+NH4]+ 150.091333 146.2
[M+K]+ 171.020668 130.1
[M+H-H2O]+ 115.054770 119.1
[M+HCOO]- 177.055711 148.6
[M+CH3COO]- 191.071361 172.4
[M+Na-2H]- 153.032176 131.5
[M]+ 132.05696142 123.7
[M]- 132.05805858 123.7
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