CID 89629401

2-acetyl-4-bromobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

225.96294 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97022 136.5
[M+Na]+ 248.95216 149.1
[M-H]- 224.95566 143.4
[M+NH4]+ 243.99676 158.6
[M+K]+ 264.92610 138.5
[M+H-H2O]+ 208.96020 137.1
[M+HCOO]- 270.96114 158.4
[M+CH3COO]- 284.97679 187.0
[M+Na-2H]- 246.93761 143.3
[M]+ 225.96239 156.5
[M]- 225.96349 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