CID 3494646

2-(4-bromophenyl)propanedial

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

39
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 137.6
[M+Na]+ 248.95216 149.3
[M-H]- 224.95566 144.1
[M+NH4]+ 243.99676 159.4
[M+K]+ 264.92610 138.7
[M+H-H2O]+ 208.96020 138.0
[M+HCOO]- 270.96114 159.5
[M+CH3COO]- 284.97679 185.9
[M+Na-2H]- 246.93761 145.0
[M]+ 225.96239 157.3
[M]- 225.96349 157.3
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