CID 6433692

Acrylophenone, 4'-bromo-3-chloro-, (e)-

Structural Information

Molecular Formula
C9H6BrClO
SMILES
C1=CC(=CC=C1C(=O)/C=C/Cl)Br
InChI
InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-6H/b6-5+
InChIKey
RXPBSMJSLNBUBZ-AATRIKPKSA-N
Compound name
(E)-1-(4-bromophenyl)-3-chloroprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

243.92906 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.936336 140.0
[M+Na]+ 266.918278 153.0
[M-H]- 242.921784 146.5
[M+NH4]+ 261.962883 162.2
[M+K]+ 282.892218 139.8
[M+H-H2O]+ 226.926320 141.5
[M+HCOO]- 288.927261 157.4
[M+CH3COO]- 302.942911 187.0
[M+Na-2H]- 264.903726 147.1
[M]+ 243.92851142 160.1
[M]- 243.92960858 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe