CID 16683009

Stibophen [nf]

Structural Information

Molecular Formula
C12H9O16S4Sb
SMILES
C1=C(C=C(C2=C1O[Sb](O2)OC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/2C6H6O8S2.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);/q;;+3/p-3
InChIKey
DRFRZHMOJAKMJF-UHFFFAOYSA-K
Compound name
2-(2-hydroxy-3,5-disulfophenoxy)-1,3,2-benzodioxastibole-4,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

469
Patents

657.7812 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.78848 226.8
[M+Na]+ 680.77042 213.4
[M-H]- 656.77392 204.4
[M+NH4]+ 675.81502 207.8
[M+K]+ 696.74436 225.0
[M+H-H2O]+ 640.77846 222.5
[M+HCOO]- 702.77940 210.3
[M+CH3COO]- 716.79505 231.1
[M+Na-2H]- 678.75587 215.9
[M]+ 657.78065 219.8
[M]- 657.78175 219.8
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.