CID 137185905

3-hydroxy-2-(4-methylbenzoyl)-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C17H12O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C(=O)C3=CC=CC=C3O2)O
InChI
InChI=1S/C17H12O4/c1-10-6-8-11(9-7-10)14(18)17-16(20)15(19)12-4-2-3-5-13(12)21-17/h2-9,20H,1H3
InChIKey
IZGJHVUQSWAPEG-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(4-methylbenzoyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.07355 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 160.2
[M+Na]+ 303.062768 170.2
[M-H]- 279.066274 168.2
[M+NH4]+ 298.107373 175.3
[M+K]+ 319.036708 167.1
[M+H-H2O]+ 263.070810 152.6
[M+HCOO]- 325.071751 181.0
[M+CH3COO]- 339.087401 198.9
[M+Na-2H]- 301.048216 166.1
[M]+ 280.07300142 163.1
[M]- 280.07409858 163.1
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

No patent data available for this compound.