CID 5104

Roxarsone

Structural Information

Molecular Formula
C6H6AsNO6
SMILES
C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
InChI
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
InChIKey
XMVJITFPVVRMHC-UHFFFAOYSA-N
Compound name
(4-hydroxy-3-nitrophenyl)arsonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

249
References

13804
Patents

262.9411 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.948376 145.1
[M+Na]+ 285.930318 152.4
[M-H]- 261.933824 145.2
[M+NH4]+ 280.974923 160.8
[M+K]+ 301.904258 146.2
[M+H-H2O]+ 245.938360 144.4
[M+HCOO]- 307.939301 165.8
[M+CH3COO]- 321.954951 170.6
[M+Na-2H]- 283.915766 153.1
[M]+ 262.94055142 142.7
[M]- 262.94164858 142.7
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

patents stripe