CID 80502768

725743-47-5

Structural Information

Molecular Formula
C9H8BrClO
SMILES
CC1=C(C=C(C=C1)Cl)C(=O)CBr
InChI
InChI=1S/C9H8BrClO/c1-6-2-3-7(11)4-8(6)9(12)5-10/h2-4H,5H2,1H3
InChIKey
OYLQSSJKJSALBH-UHFFFAOYSA-N
Compound name
2-bromo-1-(5-chloro-2-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

245.94472 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.951996 140.4
[M+Na]+ 268.933938 153.9
[M-H]- 244.937444 147.2
[M+NH4]+ 263.978543 162.8
[M+K]+ 284.907878 141.2
[M+H-H2O]+ 228.941980 141.9
[M+HCOO]- 290.942921 157.6
[M+CH3COO]- 304.958571 189.5
[M+Na-2H]- 266.919386 146.9
[M]+ 245.94417142 161.6
[M]- 245.94526858 161.6
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