CID 76598

1-(iodomethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C7H6INO2
SMILES
C1=CC(=CC=C1CI)[N+](=O)[O-]
InChI
InChI=1S/C7H6INO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey
INKNHBKFSPIMKS-UHFFFAOYSA-N
Compound name
1-(iodomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

262.94434 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.951616 144.1
[M+Na]+ 285.933558 144.8
[M-H]- 261.937064 141.1
[M+NH4]+ 280.978163 159.4
[M+K]+ 301.907498 145.3
[M+H-H2O]+ 245.941600 139.2
[M+HCOO]- 307.942541 164.8
[M+CH3COO]- 321.958191 179.8
[M+Na-2H]- 283.919006 140.0
[M]+ 262.94379142 140.1
[M]- 262.94488858 140.1
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