CID 120142

29170-08-9

Structural Information

Molecular Formula
C12H8INO2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)I)[N+](=O)[O-]
InChI
InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
InChIKey
YEDVRRNLTGKJSW-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

93
Patents

324.96 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.96728 159.8
[M+Na]+ 347.94922 160.1
[M-H]- 323.95272 159.3
[M+NH4]+ 342.99382 172.2
[M+K]+ 363.92316 158.8
[M+H-H2O]+ 307.95726 153.1
[M+HCOO]- 369.95820 180.0
[M+CH3COO]- 383.97385 191.1
[M+Na-2H]- 345.93467 155.1
[M]+ 324.95945 155.1
[M]- 324.96055 155.1
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