CID 54693325

3-phenoxy-4-hydroxy-7-methoxycoumarin

Structural Information

Molecular Formula
C16H12O5
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)OC3=CC=CC=C3)O
InChI
InChI=1S/C16H12O5/c1-19-11-7-8-12-13(9-11)21-16(18)15(14(12)17)20-10-5-3-2-4-6-10/h2-9,17H,1H3
InChIKey
RABYTTJOBQSAHT-UHFFFAOYSA-N
Compound name
4-hydroxy-7-methoxy-3-phenoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

284.06848 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.075756 159.7
[M+Na]+ 307.057698 170.0
[M-H]- 283.061204 167.8
[M+NH4]+ 302.102303 174.7
[M+K]+ 323.031638 167.9
[M+H-H2O]+ 267.065740 151.8
[M+HCOO]- 329.066681 181.8
[M+CH3COO]- 343.082331 198.0
[M+Na-2H]- 305.043146 167.4
[M]+ 284.06793142 165.0
[M]- 284.06902858 165.0
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

No patent data available for this compound.