CID 17838683

4-iodo-3-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3IN2O2
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])I
InChI
InChI=1S/C7H3IN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey
PZAMZPVQVFOYHP-UHFFFAOYSA-N
Compound name
4-iodo-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

273.92392 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.93120 150.8
[M+Na]+ 296.91314 154.7
[M-H]- 272.91664 148.2
[M+NH4]+ 291.95774 164.2
[M+K]+ 312.88708 153.9
[M+H-H2O]+ 256.92118 139.7
[M+HCOO]- 318.92212 168.0
[M+CH3COO]- 332.93777 193.9
[M+Na-2H]- 294.89859 146.3
[M]+ 273.92337 142.6
[M]- 273.92447 142.6
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