CID 3057324

3-iodomethyl-5-nitrosalicylaldehyde

Structural Information

Molecular Formula
C8H6INO4
SMILES
C1=C(C=C(C(=C1CI)O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6INO4/c9-3-5-1-7(10(13)14)2-6(4-11)8(5)12/h1-2,4,12H,3H2
InChIKey
RUWLSXUAZOCEGX-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(iodomethyl)-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.93417 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.94145 154.8
[M+Na]+ 329.92339 156.3
[M-H]- 305.92689 151.0
[M+NH4]+ 324.96799 167.9
[M+K]+ 345.89733 156.1
[M+H-H2O]+ 289.93143 149.8
[M+HCOO]- 351.93237 174.1
[M+CH3COO]- 365.94802 185.0
[M+Na-2H]- 327.90884 148.7
[M]+ 306.93362 151.9
[M]- 306.93472 151.9
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

No patent data available for this compound.