CID 54686348

6-chloro-4-hydroxycoumarin

Structural Information

Molecular Formula
C9H5ClO3
SMILES
C1=CC2=C(C=C1Cl)C(=CC(=O)O2)O
InChI
InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKey
HUMZENGQNOATEQ-UHFFFAOYSA-N
Compound name
6-chloro-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

147
Patents

195.99272 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00000 132.1
[M+Na]+ 218.98194 144.5
[M-H]- 194.98544 137.2
[M+NH4]+ 214.02654 152.2
[M+K]+ 234.95588 141.2
[M+H-H2O]+ 178.98998 127.9
[M+HCOO]- 240.99092 150.5
[M+CH3COO]- 255.00657 178.9
[M+Na-2H]- 216.96739 141.6
[M]+ 195.99217 136.6
[M]- 195.99327 136.6
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

patents stripe