CID 89757841

2-acetyl-5-bromobenzaldehyde

Structural Information

Molecular Formula
C9H7BrO2
SMILES
CC(=O)C1=C(C=C(C=C1)Br)C=O
InChI
InChI=1S/C9H7BrO2/c1-6(12)9-3-2-8(10)4-7(9)5-11/h2-5H,1H3
InChIKey
NTJORNVYXYDIMB-UHFFFAOYSA-N
Compound name
2-acetyl-5-bromobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

225.96294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.970216 136.5
[M+Na]+ 248.952158 149.1
[M-H]- 224.955664 143.4
[M+NH4]+ 243.996763 158.6
[M+K]+ 264.926098 138.5
[M+H-H2O]+ 208.960200 137.1
[M+HCOO]- 270.961141 158.4
[M+CH3COO]- 284.976791 187.0
[M+Na-2H]- 246.937606 143.3
[M]+ 225.96239142 156.5
[M]- 225.96348858 156.5
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