CID 224308

Roxarsone (iii)

Structural Information

Molecular Formula
C6H6AsNO5
SMILES
C1=CC(=C(C=C1[As](O)O)[N+](=O)[O-])O
InChI
InChI=1S/C6H6AsNO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9-11H
InChIKey
YAODANCEJHIXBW-UHFFFAOYSA-N
Compound name
(4-hydroxy-3-nitrophenyl)arsonous acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.9462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.953476 143.6
[M+Na]+ 269.935418 150.1
[M-H]- 245.938924 143.4
[M+NH4]+ 264.980023 159.9
[M+K]+ 285.909358 144.1
[M+H-H2O]+ 229.943460 142.5
[M+HCOO]- 291.944401 164.5
[M+CH3COO]- 305.960051 169.8
[M+Na-2H]- 267.920866 148.8
[M]+ 246.94565142 140.4
[M]- 246.94674858 140.4
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

patents stripe