CID 95790

4'-bromo-3-chloropropiophenone

Structural Information

Molecular Formula
C9H8BrClO
SMILES
C1=CC(=CC=C1C(=O)CCCl)Br
InChI
InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
InChIKey
SYWQQEVHZPPLNQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-chloropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

162
Patents

245.94472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.951996 141.4
[M+Na]+ 268.933938 154.0
[M-H]- 244.937444 147.8
[M+NH4]+ 263.978543 163.5
[M+K]+ 284.907878 141.3
[M+H-H2O]+ 228.941980 142.7
[M+HCOO]- 290.942921 158.6
[M+CH3COO]- 304.958571 188.5
[M+Na-2H]- 266.919386 148.4
[M]+ 245.94417142 162.2
[M]- 245.94526858 162.2
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