CID 5177511

2-(3-bromophenyl)propanedial

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

225.96294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.970216 137.6
[M+Na]+ 248.952158 149.3
[M-H]- 224.955664 144.1
[M+NH4]+ 243.996763 159.4
[M+K]+ 264.926098 138.7
[M+H-H2O]+ 208.960200 138.0
[M+HCOO]- 270.961141 159.5
[M+CH3COO]- 284.976791 185.9
[M+Na-2H]- 246.937606 145.0
[M]+ 225.96239142 157.3
[M]- 225.96348858 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