CID 71742603

3-iodo-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H4INO3
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])I)C=O
InChI
InChI=1S/C7H4INO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
InChIKey
NMHQMPOORDLZLS-UHFFFAOYSA-N
Compound name
3-iodo-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.92358 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.93086 145.6
[M+Na]+ 299.91280 147.3
[M-H]- 275.91630 143.0
[M+NH4]+ 294.95740 160.4
[M+K]+ 315.88674 147.7
[M+H-H2O]+ 259.92084 140.7
[M+HCOO]- 321.92178 166.6
[M+CH3COO]- 335.93743 181.7
[M+Na-2H]- 297.89825 141.1
[M]+ 276.92303 142.6
[M]- 276.92413 142.6
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