CID 14704602

3-formyl-4,6-dihydroxy-2-methoxy-5-methylchalcone

Structural Information

Molecular Formula
C18H16O5
SMILES
CC1=C(C(=C(C(=C1O)C=O)OC)/C=C/C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C18H16O5/c1-11-16(21)13(18(23-2)14(10-19)17(11)22)8-9-15(20)12-6-4-3-5-7-12/h3-10,21-22H,1-2H3/b9-8+
InChIKey
MDXKVEUAJMJBJS-CMDGGOBGSA-N
Compound name
2,4-dihydroxy-6-methoxy-3-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.09976 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 169.4
[M+Na]+ 335.08898 178.1
[M-H]- 311.09248 174.3
[M+NH4]+ 330.13358 183.1
[M+K]+ 351.06292 173.7
[M+H-H2O]+ 295.09702 162.2
[M+HCOO]- 357.09796 190.0
[M+CH3COO]- 371.11361 203.5
[M+Na-2H]- 333.07443 169.9
[M]+ 312.09921 172.6
[M]- 312.10031 172.6
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