CID 83241186

3-(3-bromo-4-chlorophenyl)prop-2-enal

Structural Information

Molecular Formula
C9H6BrClO
SMILES
C1=CC(=C(C=C1/C=C/C=O)Br)Cl
InChI
InChI=1S/C9H6BrClO/c10-8-6-7(2-1-5-12)3-4-9(8)11/h1-6H/b2-1+
InChIKey
CAVSKOGOQWJSLJ-OWOJBTEDSA-N
Compound name
(E)-3-(3-bromo-4-chlorophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

243.92906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.936336 138.9
[M+Na]+ 266.918278 153.0
[M-H]- 242.921784 145.6
[M+NH4]+ 261.962883 161.4
[M+K]+ 282.892218 139.4
[M+H-H2O]+ 226.926320 140.5
[M+HCOO]- 288.927261 157.2
[M+CH3COO]- 302.942911 187.3
[M+Na-2H]- 264.903726 146.6
[M]+ 243.92851142 159.9
[M]- 243.92960858 159.9
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