CID 70629553

4-bromo-5-chloro-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C9H6BrClO
SMILES
C1CC(=O)C2=C1C(=C(C=C2)Cl)Br
InChI
InChI=1S/C9H6BrClO/c10-9-6-2-4-8(12)5(6)1-3-7(9)11/h1,3H,2,4H2
InChIKey
JLFWUCQLFJKMGU-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

243.92906 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.93634 144.0
[M+Na]+ 266.91828 159.0
[M-H]- 242.92178 151.8
[M+NH4]+ 261.96288 169.3
[M+K]+ 282.89222 146.0
[M+H-H2O]+ 226.92632 146.1
[M+HCOO]- 288.92726 161.3
[M+CH3COO]- 302.94291 187.7
[M+Na-2H]- 264.90373 150.2
[M]+ 243.92851 164.2
[M]- 243.92961 164.2
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