CID 1985

Acetarsol

Structural Information

Molecular Formula
C8H10AsNO5
SMILES
CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O
InChI
InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKey
ODFJOVXVLFUVNQ-UHFFFAOYSA-N
Compound name
(3-acetamido-4-hydroxyphenyl)arsonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

91
References

7879
Patents

274.97748 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.984756 153.1
[M+Na]+ 297.966698 160.0
[M-H]- 273.970204 152.9
[M+NH4]+ 293.011303 168.9
[M+K]+ 313.940638 157.8
[M+H-H2O]+ 257.974740 147.4
[M+HCOO]- 319.975681 172.3
[M+CH3COO]- 333.991331 182.9
[M+Na-2H]- 295.952146 157.3
[M]+ 274.97693142 151.9
[M]- 274.97802858 151.9
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

patents stripe