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]+ 307.941446 154.8
[M+Na]+ 329.923388 156.3
[M-H]- 305.926894 151.0
[M+NH4]+ 324.967993 167.9
[M+K]+ 345.897328 156.1
[M+H-H2O]+ 289.931430 149.8
[M+HCOO]- 351.932371 174.1
[M+CH3COO]- 365.948021 185.0
[M+Na-2H]- 327.908836 148.7
[M]+ 306.93362142 151.9
[M]- 306.93471858 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.