CID 78317

1-(4-bromophenyl)-4-chlorobutan-1-one

Structural Information

Molecular Formula
C10H10BrClO
SMILES
C1=CC(=CC=C1C(=O)CCCCl)Br
InChI
InChI=1S/C10H10BrClO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2,7H2
InChIKey
WJKPUMBLABGUCQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-chlorobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

259.96036 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.96764 146.1
[M+Na]+ 282.94958 158.3
[M-H]- 258.95308 152.3
[M+NH4]+ 277.99418 167.7
[M+K]+ 298.92352 145.4
[M+H-H2O]+ 242.95762 147.2
[M+HCOO]- 304.95856 163.0
[M+CH3COO]- 318.97421 191.3
[M+Na-2H]- 280.93503 152.6
[M]+ 259.95981 167.3
[M]- 259.96091 167.3
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