CID 5271547

2-(3-iodo-4-methoxy-phenyl)-5,7-dimethoxy-chroman-4-one

Structural Information

Molecular Formula
C18H17IO5
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC)I
InChI
InChI=1S/C18H17IO5/c1-21-11-7-16(23-3)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)12(19)6-10/h4-8,15H,9H2,1-3H3
InChIKey
YPCCLXPGXMQZAI-UHFFFAOYSA-N
Compound name
2-(3-iodo-4-methoxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0121 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.01938 183.7
[M+Na]+ 463.00132 185.5
[M-H]- 439.00482 184.8
[M+NH4]+ 458.04592 192.8
[M+K]+ 478.97526 189.9
[M+H-H2O]+ 423.00936 171.6
[M+HCOO]- 485.01030 198.2
[M+CH3COO]- 499.02595 218.9
[M+Na-2H]- 460.98677 175.3
[M]+ 440.01155 186.3
[M]- 440.01265 186.3
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.