CID 54691404

6-bromo-4-hydroxycoumarin

Structural Information

Molecular Formula
C9H5BrO3
SMILES
C1=CC2=C(C=C1Br)C(=CC(=O)O2)O
InChI
InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChIKey
KNMCTCABMSGXGR-UHFFFAOYSA-N
Compound name
6-bromo-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

104
Patents

239.94221 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.949486 138.1
[M+Na]+ 262.931428 152.0
[M-H]- 238.934934 145.6
[M+NH4]+ 257.976033 158.9
[M+K]+ 278.905368 142.1
[M+H-H2O]+ 222.939470 138.7
[M+HCOO]- 284.940411 158.4
[M+CH3COO]- 298.956061 185.4
[M+Na-2H]- 260.916876 148.5
[M]+ 239.94166142 158.8
[M]- 239.94275858 158.8
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