CID 404573

3-(4-methoxybenzyl)-5,7-dimethoxychroman-4-one

Structural Information

Molecular Formula
C19H20O5
SMILES
COC1=CC=C(C=C1)CC2COC3=C(C2=O)C(=CC(=C3)OC)OC
InChI
InChI=1S/C19H20O5/c1-21-14-6-4-12(5-7-14)8-13-11-24-17-10-15(22-2)9-16(23-3)18(17)19(13)20/h4-7,9-10,13H,8,11H2,1-3H3
InChIKey
JKMJUFLHBMBSQL-UHFFFAOYSA-N
Compound name
5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.13107 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 175.0
[M+Na]+ 351.12029 183.2
[M-H]- 327.12379 183.5
[M+NH4]+ 346.16489 189.0
[M+K]+ 367.09423 181.7
[M+H-H2O]+ 311.12833 166.4
[M+HCOO]- 373.12927 194.7
[M+CH3COO]- 387.14492 211.1
[M+Na-2H]- 349.10574 179.0
[M]+ 328.13052 180.7
[M]- 328.13162 180.7
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