CID 8414

Arsthinol

Structural Information

Molecular Formula
C11H14AsNO3S2
SMILES
CC(=O)NC1=C(C=CC(=C1)[As]2SCC(S2)CO)O
InChI
InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)
InChIKey
MRUDSZSRLQAPOG-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

343
Patents

346.9631 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.97038 171.6
[M+Na]+ 369.95232 177.3
[M-H]- 345.95582 174.7
[M+NH4]+ 364.99692 187.6
[M+K]+ 385.92626 171.6
[M+H-H2O]+ 329.96036 165.5
[M+HCOO]- 391.96130 180.8
[M+CH3COO]- 405.97695 196.1
[M+Na-2H]- 367.93777 167.9
[M]+ 346.96255 171.0
[M]- 346.96365 171.0
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