CID 54680444

Nsc678253

Structural Information

Molecular Formula
C16H11ClO5
SMILES
COC1=CC2=C(C=C1)C(=C(C(=O)O2)OC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H11ClO5/c1-20-11-6-7-12-13(8-11)22-16(19)15(14(12)18)21-10-4-2-9(17)3-5-10/h2-8,18H,1H3
InChIKey
HRZYIVPBPDIVMV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)-4-hydroxy-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0295 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03678 165.8
[M+Na]+ 341.01872 177.8
[M-H]- 317.02222 174.2
[M+NH4]+ 336.06332 180.7
[M+K]+ 356.99266 174.3
[M+H-H2O]+ 301.02676 158.9
[M+HCOO]- 363.02770 183.5
[M+CH3COO]- 377.04335 202.9
[M+Na-2H]- 339.00417 172.4
[M]+ 318.02895 174.0
[M]- 318.03005 174.0
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.