CID 76961392

Neosalvarsan

Structural Information

Molecular Formula
C13H14As2N2O4S
SMILES
C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)NCOSO)N)O
InChI
InChI=1S/C13H14As2N2O4S/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-21-22-20/h1-6,17-20H,7,16H2
InChIKey
DPHYMYNGFCHTGH-UHFFFAOYSA-N
Compound name
2-amino-4-[4-hydroxy-3-(hydroxysulfanyloxymethylamino)phenyl]arsanylidenearsanylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

77
References

79
Patents

443.9106 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.91788 190.9
[M+Na]+ 466.89982 196.3
[M-H]- 442.90332 192.3
[M+NH4]+ 461.94442 201.7
[M+K]+ 482.87376 189.4
[M+H-H2O]+ 426.90786 182.0
[M+HCOO]- 488.90880 206.2
[M+CH3COO]- 502.92445 207.5
[M+Na-2H]- 464.88527 189.9
[M]+ 443.91005 190.9
[M]- 443.91115 190.9
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

No patent data available for this compound.