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]+ 281.08083 160.2
[M+Na]+ 303.06277 170.2
[M-H]- 279.06627 168.2
[M+NH4]+ 298.10737 175.3
[M+K]+ 319.03671 167.1
[M+H-H2O]+ 263.07081 152.6
[M+HCOO]- 325.07175 181.0
[M+CH3COO]- 339.08740 198.9
[M+Na-2H]- 301.04822 166.1
[M]+ 280.07300 163.1
[M]- 280.07410 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.