CID 6455516

2-(4-hydroxy-3,5-dimethylbenzoyl)-4-benzopyrone

Structural Information

Molecular Formula
C18H14O4
SMILES
CC1=CC(=CC(=C1O)C)C(=O)C2=CC(=O)C3=CC=CC=C3O2
InChI
InChI=1S/C18H14O4/c1-10-7-12(8-11(2)17(10)20)18(21)16-9-14(19)13-5-3-4-6-15(13)22-16/h3-9,20H,1-2H3
InChIKey
NJABAKPWQDHIPN-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3,5-dimethylbenzoyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.096476 164.7
[M+Na]+ 317.078418 175.2
[M-H]- 293.081924 173.0
[M+NH4]+ 312.123023 179.5
[M+K]+ 333.052358 172.0
[M+H-H2O]+ 277.086460 157.1
[M+HCOO]- 339.087401 185.2
[M+CH3COO]- 353.103051 203.2
[M+Na-2H]- 315.063866 169.4
[M]+ 294.08865142 168.4
[M]- 294.08974858 168.4
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

patents stripe