CID 459199

{[p-(2-amino-4-pyrimidylamino)-pnenyl]arsylenedithio}diacetic acid, disodium salt

Structural Information

Molecular Formula
C14H15AsN4O4S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2)N)[As](SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C14H15AsN4O4S2/c16-14-17-6-5-11(19-14)18-10-3-1-9(2-4-10)15(24-7-12(20)21)25-8-13(22)23/h1-6H,7-8H2,(H,20,21)(H,22,23)(H3,16,17,18,19)
InChIKey
WGAAUSWJCHLROR-UHFFFAOYSA-N
Compound name
2-[[4-[(2-aminopyrimidin-4-yl)amino]phenyl]-(carboxymethylsulfanyl)arsanyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.97507 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.98235 189.7
[M+Na]+ 464.96429 193.1
[M-H]- 440.96779 189.0
[M+NH4]+ 460.00889 195.8
[M+K]+ 480.93823 186.2
[M+H-H2O]+ 424.97233 180.5
[M+HCOO]- 486.97327 196.2
[M+CH3COO]- 500.98892 217.1
[M+Na-2H]- 462.94974 188.4
[M]+ 441.97452 189.9
[M]- 441.97562 189.9
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

No patent data available for this compound.