CID 18686752

7-bromochromone

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C1=CC2=C(C=C1Br)OC=CC2=O
InChI
InChI=1S/C9H5BrO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
InChIKey
WWAOCYNUAWVKGQ-UHFFFAOYSA-N
Compound name
7-bromochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

223.9473 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.954576 134.7
[M+Na]+ 246.936518 148.4
[M-H]- 222.940024 143.3
[M+NH4]+ 241.981123 156.7
[M+K]+ 262.910458 138.9
[M+H-H2O]+ 206.944560 135.4
[M+HCOO]- 268.945501 156.4
[M+CH3COO]- 282.961151 151.5
[M+Na-2H]- 244.921966 146.3
[M]+ 223.94675142 155.5
[M]- 223.94784858 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