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]+ 246.95200 140.4
[M+Na]+ 268.93394 153.9
[M-H]- 244.93744 147.2
[M+NH4]+ 263.97854 162.8
[M+K]+ 284.90788 141.2
[M+H-H2O]+ 228.94198 141.9
[M+HCOO]- 290.94292 157.6
[M+CH3COO]- 304.95857 189.5
[M+Na-2H]- 266.91939 146.9
[M]+ 245.94417 161.6
[M]- 245.94527 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