CID 3779309

87010-95-5

Structural Information

Molecular Formula
C9H8BrClO
SMILES
CC(C(=O)C1=CC=C(C=C1)Br)Cl
InChI
InChI=1S/C9H8BrClO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKey
XWLIUMZBOPOTCS-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-chloropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

245.94472 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95200 141.4
[M+Na]+ 268.93394 153.7
[M-H]- 244.93744 147.9
[M+NH4]+ 263.97854 163.4
[M+K]+ 284.90788 141.5
[M+H-H2O]+ 228.94198 142.8
[M+HCOO]- 290.94292 157.7
[M+CH3COO]- 304.95857 189.3
[M+Na-2H]- 266.91939 147.3
[M]+ 245.94417 161.7
[M]- 245.94527 161.7
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