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

5
Patents

243.92906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.93634 138.9
[M+Na]+ 266.91828 153.0
[M-H]- 242.92178 145.6
[M+NH4]+ 261.96288 161.4
[M+K]+ 282.89222 139.4
[M+H-H2O]+ 226.92632 140.5
[M+HCOO]- 288.92726 157.2
[M+CH3COO]- 302.94291 187.3
[M+Na-2H]- 264.90373 146.6
[M]+ 243.92851 159.9
[M]- 243.92961 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