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

2
Patents

246.9462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.95348 143.6
[M+Na]+ 269.93542 150.1
[M-H]- 245.93892 143.4
[M+NH4]+ 264.98002 159.9
[M+K]+ 285.90936 144.1
[M+H-H2O]+ 229.94346 142.5
[M+HCOO]- 291.94440 164.5
[M+CH3COO]- 305.96005 169.8
[M+Na-2H]- 267.92087 148.8
[M]+ 246.94565 140.4
[M]- 246.94675 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