CID 597204

2h-1-benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-

Structural Information

Molecular Formula
C17H14O5
SMILES
CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)C=O)O
InChI
InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3
InChIKey
OPZHOLABNKMTHG-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

298.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 165.2
[M+Na]+ 321.07336 174.7
[M-H]- 297.07686 171.8
[M+NH4]+ 316.11796 179.2
[M+K]+ 337.04730 171.4
[M+H-H2O]+ 281.08140 158.0
[M+HCOO]- 343.08234 182.7
[M+CH3COO]- 357.09799 201.3
[M+Na-2H]- 319.05881 168.7
[M]+ 298.08359 166.5
[M]- 298.08469 166.5
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