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]+ 259.94722 141.8
[M+Na]+ 281.92916 156.9
[M-H]- 257.93266 146.8
[M+NH4]+ 276.97376 161.5
[M+K]+ 297.90310 144.0
[M+H-H2O]+ 241.93720 136.3
[M+HCOO]- 303.93814 158.1
[M+CH3COO]- 317.95379 202.3
[M+Na-2H]- 279.91461 147.9
[M]+ 258.93939 156.6
[M]- 258.94049 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