CID 5271541

1157-62-6

Structural Information

Molecular Formula
C16H13IO4
SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C(=CC=C3)I)O
InChI
InChI=1S/C16H13IO4/c1-20-10-7-5-9(6-8-10)15-14(19)13(18)11-3-2-4-12(17)16(11)21-15/h2-8,14-15,19H,1H3
InChIKey
HHCSWSJSNPRGHR-UHFFFAOYSA-N
Compound name
3-hydroxy-8-iodo-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.98587 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.99315 171.7
[M+Na]+ 418.97509 173.4
[M-H]- 394.97859 171.5
[M+NH4]+ 414.01969 181.7
[M+K]+ 434.94903 176.6
[M+H-H2O]+ 378.98313 160.4
[M+HCOO]- 440.98407 185.4
[M+CH3COO]- 454.99972 207.8
[M+Na-2H]- 416.96054 164.5
[M]+ 395.98532 170.3
[M]- 395.98642 170.3
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.