CID 237827

3-hydroxy-2,4,6-triiodobenzaldehyde

Structural Information

Molecular Formula
C7H3I3O2
SMILES
C1=C(C(=C(C(=C1I)O)I)C=O)I
InChI
InChI=1S/C7H3I3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H
InChIKey
PYEXBDXARWXOHC-UHFFFAOYSA-N
Compound name
3-hydroxy-2,4,6-triiodobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

499.7267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.733976 149.4
[M+Na]+ 522.715918 138.9
[M-H]- 498.719424 139.6
[M+NH4]+ 517.760523 153.1
[M+K]+ 538.689858 152.4
[M+H-H2O]+ 482.723960 138.1
[M+HCOO]- 544.724901 155.1
[M+CH3COO]- 558.740551 218.7
[M+Na-2H]- 520.701366 135.2
[M]+ 499.72615142 144.3
[M]- 499.72724858 144.3
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