CID 54691405

6,8-dichloro-4-hydroxycoumarin

Structural Information

Molecular Formula
C9H4Cl2O3
SMILES
C1=C(C=C(C2=C1C(=CC(=O)O2)O)Cl)Cl
InChI
InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H
InChIKey
PCBFNVWYTUVIOL-UHFFFAOYSA-N
Compound name
6,8-dichloro-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

229.95375 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96103 137.8
[M+Na]+ 252.94297 151.3
[M-H]- 228.94647 142.5
[M+NH4]+ 247.98757 157.2
[M+K]+ 268.91691 146.9
[M+H-H2O]+ 212.95101 134.6
[M+HCOO]- 274.95195 151.1
[M+CH3COO]- 288.96760 184.8
[M+Na-2H]- 250.92842 145.8
[M]+ 229.95320 143.8
[M]- 229.95430 143.8
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

patents stripe