CID 21312294

3-iodo-4-nitroaniline

Structural Information

Molecular Formula
C6H5IN2O2
SMILES
C1=CC(=C(C=C1N)I)[N+](=O)[O-]
InChI
InChI=1S/C6H5IN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
InChIKey
GPQHHZUJAXUAET-UHFFFAOYSA-N
Compound name
3-iodo-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

263.93958 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.946856 145.5
[M+Na]+ 286.928798 146.5
[M-H]- 262.932304 142.4
[M+NH4]+ 281.973403 160.3
[M+K]+ 302.902738 146.8
[M+H-H2O]+ 246.936840 140.4
[M+HCOO]- 308.937781 166.7
[M+CH3COO]- 322.953431 181.6
[M+Na-2H]- 284.914246 140.4
[M]+ 263.93903142 139.7
[M]- 263.94012858 139.7
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