CID 514838

2-(4-chlorophenoxy)-5-nitrobenzonitrile

Structural Information

Molecular Formula
C13H7ClN2O3
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Cl
InChI
InChI=1S/C13H7ClN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKey
LIWRJJIPQLEUEK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

274.01453 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02181 165.8
[M+Na]+ 297.00375 176.6
[M-H]- 273.00725 171.2
[M+NH4]+ 292.04835 180.1
[M+K]+ 312.97769 166.9
[M+H-H2O]+ 257.01179 157.0
[M+HCOO]- 319.01273 183.3
[M+CH3COO]- 333.02838 202.1
[M+Na-2H]- 294.98920 170.9
[M]+ 274.01398 162.5
[M]- 274.01508 162.5
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.