CID 94806

2-iodo-4-nitroanisole

Structural Information

Molecular Formula
C7H6INO3
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])I
InChI
InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey
KBQBNJHOTNIGDD-UHFFFAOYSA-N
Compound name
2-iodo-1-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

199
Patents

278.93924 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.946516 147.3
[M+Na]+ 301.928458 148.7
[M-H]- 277.931964 144.6
[M+NH4]+ 296.973063 162.1
[M+K]+ 317.902398 149.7
[M+H-H2O]+ 261.936500 142.3
[M+HCOO]- 323.937441 168.1
[M+CH3COO]- 337.953091 182.7
[M+Na-2H]- 299.913906 142.7
[M]+ 278.93869142 144.9
[M]- 278.93978858 144.9
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