CID 11363

1-phenyl-1,2-propanedione

Structural Information

Molecular Formula
C9H8O2
SMILES
CC(=O)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
BVQVLAIMHVDZEL-UHFFFAOYSA-N
Compound name
1-phenylpropane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

47
References

7305
Patents

148.05243 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 127.8
[M+Na]+ 171.04165 135.3
[M-H]- 147.04515 131.6
[M+NH4]+ 166.08625 148.8
[M+K]+ 187.01559 134.2
[M+H-H2O]+ 131.04969 122.4
[M+HCOO]- 193.05063 151.3
[M+CH3COO]- 207.06628 175.3
[M+Na-2H]- 169.02710 133.7
[M]+ 148.05188 128.0
[M]- 148.05298 128.0
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