CID 736658

1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione

Structural Information

Molecular Formula
C16H14O3
SMILES
CC1=CC(=C(C=C1)O)C(=O)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14O3/c1-11-7-8-14(17)13(9-11)16(19)10-15(18)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
InChIKey
OKAQJPKEOQHKKY-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

254.0943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 156.3
[M+Na]+ 277.08352 163.3
[M-H]- 253.08702 161.9
[M+NH4]+ 272.12812 172.3
[M+K]+ 293.05746 159.7
[M+H-H2O]+ 237.09156 149.2
[M+HCOO]- 299.09250 177.6
[M+CH3COO]- 313.10815 194.0
[M+Na-2H]- 275.06897 159.1
[M]+ 254.09375 156.7
[M]- 254.09485 156.7
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