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]+ 257.931576 141.6
[M+Na]+ 279.913518 157.0
[M-H]- 255.917024 146.6
[M+NH4]+ 274.958123 161.2
[M+K]+ 295.887458 143.5
[M+H-H2O]+ 239.921560 136.1
[M+HCOO]- 301.922501 158.1
[M+CH3COO]- 315.938151 201.5
[M+Na-2H]- 277.898966 147.6
[M]+ 256.92375142 155.8
[M]- 256.92484858 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.