CID 57361652

8-bromo-6-chloro-4-hydroxy-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C9H4BrClO3
SMILES
C1=C(C=C(C2=C1C(=CC(=O)O2)O)Br)Cl
InChI
InChI=1S/C9H4BrClO3/c10-6-2-4(11)1-5-7(12)3-8(13)14-9(5)6/h1-3,12H
InChIKey
ZLDIAJQXMMRMPC-UHFFFAOYSA-N
Compound name
8-bromo-6-chloro-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

273.90323 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.91051 142.7
[M+Na]+ 296.89245 158.5
[M-H]- 272.89595 150.5
[M+NH4]+ 291.93705 163.5
[M+K]+ 312.86639 146.8
[M+H-H2O]+ 256.90049 144.4
[M+HCOO]- 318.90143 158.7
[M+CH3COO]- 332.91708 190.1
[M+Na-2H]- 294.87790 152.2
[M]+ 273.90268 165.8
[M]- 273.90378 165.8
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