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
9
Annotation Hits

166
References

25958
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 130.5
[M+Na]+ 193.95347 144.0
[M-H]- 169.95697 133.9
[M+NH4]+ 188.99807 150.6
[M+K]+ 209.92741 137.9
[M+H-H2O]+ 153.96151 121.1
[M+HCOO]- 215.96245 143.5
[M+CH3COO]- 229.97810 190.1
[M+Na-2H]- 191.93892 136.8
[M]+ 170.96370 128.3
[M]- 170.96480 128.3
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