CID 233586

2-(4-bromophenyl)-2-oxoacetaldehyde

Structural Information

Molecular Formula
C8H5BrO2
SMILES
C1=CC(=CC=C1C(=O)C=O)Br
InChI
InChI=1S/C8H5BrO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H
InChIKey
LWOHGIMAROGMMF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

211.9473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.95458 132.9
[M+Na]+ 234.93652 145.0
[M-H]- 210.94002 139.6
[M+NH4]+ 229.98112 155.2
[M+K]+ 250.91046 134.6
[M+H-H2O]+ 194.94456 133.5
[M+HCOO]- 256.94550 155.1
[M+CH3COO]- 270.96115 183.1
[M+Na-2H]- 232.92197 140.8
[M]+ 211.94675 152.2
[M]- 211.94785 152.2
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