CID 20480831

2-(4-bromo-2-chlorophenoxy)propanenitrile

Structural Information

Molecular Formula
C9H7BrClNO
SMILES
CC(C#N)OC1=C(C=C(C=C1)Br)Cl
InChI
InChI=1S/C9H7BrClNO/c1-6(5-12)13-9-3-2-7(10)4-8(9)11/h2-4,6H,1H3
InChIKey
GWKJRFPDTCDADM-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-chlorophenoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.93994 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.947216 141.8
[M+Na]+ 281.929158 156.9
[M-H]- 257.932664 146.8
[M+NH4]+ 276.973763 161.5
[M+K]+ 297.903098 144.0
[M+H-H2O]+ 241.937200 136.3
[M+HCOO]- 303.938141 158.1
[M+CH3COO]- 317.953791 202.3
[M+Na-2H]- 279.914606 147.9
[M]+ 258.93939142 156.6
[M]- 258.94048858 156.6
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