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

literature stripe

Patent stripe

patents stripe