CID 3494646

709648-68-0

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1=CC(=CC=C1C(C=O)C=O)Br
InChI
InChI=1S/C9H7BrO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
InChIKey
PRLAEKVWSOXWMG-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

225.96294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97022 137.3
[M+Na]+ 248.95216 140.9
[M+NH4]+ 243.99676 141.9
[M+K]+ 264.92610 140.8
[M-H]- 224.95566 137.5
[M+Na-2H]- 246.93761 141.1
[M]+ 225.96239 136.6
[M]- 225.96349 136.6
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