CID 3031

2,6-dichlorobenzonitrile

Structural Information

Molecular Formula
C7H3Cl2N
SMILES
C1=CC(=C(C(=C1)Cl)C#N)Cl
InChI
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey
YOYAIZYFCNQIRF-UHFFFAOYSA-N
Compound name
2,6-dichlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

166
References

24150
Patents

170.96425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.97153 126.6
[M+Na]+ 193.95347 141.7
[M+NH4]+ 188.99807 133.4
[M+K]+ 209.92741 131.0
[M-H]- 169.95697 122.6
[M+Na-2H]- 191.93892 132.9
[M]+ 170.96370 127.5
[M]- 170.96480 127.5
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

patents stripe