CID 16658123

3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H5BrClNO
SMILES
C1=CC(=C(C=C1C(=O)CC#N)Br)Cl
InChI
InChI=1S/C9H5BrClNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
OYXBXLJNOOIBRA-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.9243 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.93158 141.6
[M+Na]+ 279.91352 157.0
[M-H]- 255.91702 146.6
[M+NH4]+ 274.95812 161.2
[M+K]+ 295.88746 143.5
[M+H-H2O]+ 239.92156 136.1
[M+HCOO]- 301.92250 158.1
[M+CH3COO]- 315.93815 201.5
[M+Na-2H]- 277.89897 147.6
[M]+ 256.92375 155.8
[M]- 256.92485 155.8
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

No patent data available for this compound.