CID 514832

Schembl10958522

Structural Information

Molecular Formula
C12H5Cl2N3O3
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=N2)[N+](=O)[O-])C#N)Cl)Cl
InChI
InChI=1S/C12H5Cl2N3O3/c13-10-2-1-9(4-11(10)14)20-12-7(5-15)3-8(6-16-12)17(18)19/h1-4,6H
InChIKey
GEHWLCLSOSNDBI-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

308.9708 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.97808 169.0
[M+Na]+ 331.96002 180.4
[M-H]- 307.96352 172.4
[M+NH4]+ 327.00462 181.1
[M+K]+ 347.93396 170.5
[M+H-H2O]+ 291.96806 160.0
[M+HCOO]- 353.96900 180.7
[M+CH3COO]- 367.98465 206.8
[M+Na-2H]- 329.94547 173.5
[M]+ 308.97025 166.9
[M]- 308.97135 166.9
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.