CID 170481

4-iodo-2-nitrotoluene

Structural Information

Molecular Formula
C7H6INO2
SMILES
CC1=C(C=C(C=C1)I)[N+](=O)[O-]
InChI
InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKey
QLMRDNPXYNJQMQ-UHFFFAOYSA-N
Compound name
4-iodo-1-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

178
Patents

262.94434 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95162 140.7
[M+Na]+ 285.93356 147.2
[M+NH4]+ 280.97816 145.3
[M+K]+ 301.90750 146.3
[M-H]- 261.93706 138.1
[M+Na-2H]- 283.91901 135.0
[M]+ 262.94379 139.8
[M]- 262.94489 139.8
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