CID 78158

Iodophenol blue

Structural Information

Molecular Formula
C19H10I4O5S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I
InChI
InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
RXNYILISXGUYFG-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxy-3,5-diiodophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

47
Patents

857.6428 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.65008 233.9
[M+Na]+ 880.63202 220.9
[M-H]- 856.63552 227.2
[M+NH4]+ 875.67662 230.9
[M+K]+ 896.60596 233.3
[M+H-H2O]+ 840.64006 221.3
[M+HCOO]- 902.64100 229.4
[M+CH3COO]- 916.65665 226.8
[M+Na-2H]- 878.61747 213.1
[M]+ 857.64225 228.2
[M]- 857.64335 228.2
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