CID 3728

Iodoquinol

Structural Information

Molecular Formula
C9H5I2NO
SMILES
C1=CC2=C(C(=C(C=C2I)I)O)N=C1
InChI
InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChIKey
UXZFQZANDVDGMM-UHFFFAOYSA-N
Compound name
5,7-diiodoquinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

332
References

6352
Patents

396.84607 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.853346 143.8
[M+Na]+ 419.835288 139.2
[M-H]- 395.838794 134.2
[M+NH4]+ 414.879893 152.3
[M+K]+ 435.809228 147.6
[M+H-H2O]+ 379.843330 131.9
[M+HCOO]- 441.844271 153.9
[M+CH3COO]- 455.859921 203.0
[M+Na-2H]- 417.820736 134.1
[M]+ 396.84552142 139.0
[M]- 396.84661858 139.0
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