CID 521256

3-bromochromone

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=CO2)Br
InChI
InChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
InChIKey
IQIGYNPOESZBDJ-UHFFFAOYSA-N
Compound name
3-bromochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

65
Patents

223.9473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95458 134.7
[M+Na]+ 246.93652 148.4
[M-H]- 222.94002 143.3
[M+NH4]+ 241.98112 156.7
[M+K]+ 262.91046 138.9
[M+H-H2O]+ 206.94456 135.4
[M+HCOO]- 268.94550 156.4
[M+CH3COO]- 282.96115 151.5
[M+Na-2H]- 244.92197 146.3
[M]+ 223.94675 155.5
[M]- 223.94785 155.5
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