CID 19735219

123158-78-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

262.94434 Da
Monoisotopic Mass

2.8
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

No literature data available for this compound.

Patent stripe

patents stripe