CID 11043

547-91-1

Structural Information

Molecular Formula

C₉H₆INO₄S

SMILES

C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1

InChI

InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)

InChIKey

ZBJWWKFMHOAPNS-UHFFFAOYSA-N

Compound name

8-hydroxy-7-iodoquinoline-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1938
References: 5359
Patents: 350.90622 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	351.913496	157.1
[M+Na]+	373.895438	160.5
[M-H]-	349.898944	151.6
[M+NH4]+	368.940043	168.8
[M+K]+	389.869378	162.3
[M+H-H2O]+	333.903480	147.9
[M+HCOO]-	395.904421	166.6
[M+CH3COO]-	409.920071	192.1
[M+Na-2H]-	371.880886	151.3
[M]+	350.90567142	157.1
[M]-	350.90676858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe