CID 9981

Neoarsphenamine

Structural Information

Molecular Formula
C13H14As2N2O4S
SMILES
C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)NCS(=O)O)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)17-7-22(20)21/h1-6,17-19H,7,16H2,(H,20,21)
InChIKey
MHGUWTNANUUNBK-UHFFFAOYSA-N
Compound name
[5-(3-amino-4-hydroxyphenyl)arsanylidenearsanyl-2-hydroxyanilino]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

76
References

138
Patents

443.9106 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.91788 191.7
[M+Na]+ 466.89982 196.9
[M-H]- 442.90332 193.1
[M+NH4]+ 461.94442 202.2
[M+K]+ 482.87376 190.0
[M+H-H2O]+ 426.90786 182.9
[M+HCOO]- 488.90880 205.9
[M+CH3COO]- 502.92445 207.8
[M+Na-2H]- 464.88527 189.4
[M]+ 443.91005 190.3
[M]- 443.91115 190.3
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.