CID 514867

38710-80-4

Structural Information

Molecular Formula
C13H6Cl2N2O3
SMILES
C1=CC(=C(C=C1OC2=CC(=C(C=C2)Cl)Cl)C#N)[N+](=O)[O-]
InChI
InChI=1S/C13H6Cl2N2O3/c14-11-3-1-10(6-12(11)15)20-9-2-4-13(17(18)19)8(5-9)7-16/h1-6H
InChIKey
MWNWLTXLUKDENH-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorophenoxy)-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

307.97556 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.98284 171.9
[M+Na]+ 330.96478 183.6
[M-H]- 306.96828 176.8
[M+NH4]+ 326.00938 185.6
[M+K]+ 346.93872 173.1
[M+H-H2O]+ 290.97282 164.2
[M+HCOO]- 352.97376 184.8
[M+CH3COO]- 366.98941 207.1
[M+Na-2H]- 328.95023 175.6
[M]+ 307.97501 170.2
[M]- 307.97611 170.2
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