CID 81051

3,4-dichlorobenzonitrile

Structural Information

Molecular Formula
C7H3Cl2N
SMILES
C1=CC(=C(C=C1C#N)Cl)Cl
InChI
InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey
KUWBYWUSERRVQP-UHFFFAOYSA-N
Compound name
3,4-dichlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

530
Patents

170.96425 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.