CID 57511443

1261438-38-3

Structural Information

Molecular Formula
C8H6BrClO
SMILES
CC(=O)C1=C(C=CC=C1Br)Cl
InChI
InChI=1S/C8H6BrClO/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
InChIKey
AFNSLBORZPEBRN-UHFFFAOYSA-N
Compound name
1-(2-bromo-6-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

231.92906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.936336 135.7
[M+Na]+ 254.918278 149.5
[M-H]- 230.921784 142.6
[M+NH4]+ 249.962883 158.6
[M+K]+ 270.892218 137.1
[M+H-H2O]+ 214.926320 137.4
[M+HCOO]- 276.927261 153.2
[M+CH3COO]- 290.942911 186.7
[M+Na-2H]- 252.903726 142.7
[M]+ 231.92851142 156.5
[M]- 231.92960858 156.5
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