CID 79225

2-iodo-5-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

262.94434 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95162 142.7
[M+Na]+ 285.93356 144.3
[M-H]- 261.93706 140.0
[M+NH4]+ 280.97816 158.2
[M+K]+ 301.90750 144.8
[M+H-H2O]+ 245.94160 138.0
[M+HCOO]- 307.94254 163.4
[M+CH3COO]- 321.95819 180.8
[M+Na-2H]- 283.91901 138.1
[M]+ 262.94379 139.1
[M]- 262.94489 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