CID 11536258

1-iodo-2-methyl-3-nitrobenzene

Structural Information

Molecular Formula
C7H6INO2
SMILES
CC1=C(C=CC=C1I)[N+](=O)[O-]
InChI
InChI=1S/C7H6INO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
InChIKey
ZVAKFJFOGUFJON-UHFFFAOYSA-N
Compound name
1-iodo-2-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

262.94434 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.951616 142.7
[M+Na]+ 285.933558 144.3
[M-H]- 261.937064 140.0
[M+NH4]+ 280.978163 158.2
[M+K]+ 301.907498 144.8
[M+H-H2O]+ 245.941600 138.0
[M+HCOO]- 307.942541 163.4
[M+CH3COO]- 321.958191 180.8
[M+Na-2H]- 283.919006 138.1
[M]+ 262.94379142 139.1
[M]- 262.94488858 139.1
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