CID 131702

Imol 881

Structural Information

Molecular Formula
C13H17AsN6O2S2
SMILES
C1C(C(CS[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)O)O
InChI
InChI=1S/C13H17AsN6O2S2/c15-11-18-12(16)20-13(19-11)17-8-3-1-7(2-4-8)14-23-5-9(21)10(22)6-24-14/h1-4,9-10,21-22H,5-6H2,(H5,15,16,17,18,19,20)
InChIKey
XYBCHXSLJJFHSI-UHFFFAOYSA-N
Compound name
2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.00705 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01433 188.0
[M+Na]+ 450.99627 195.2
[M+NH4]+ 446.04087 192.8
[M+K]+ 466.97021 188.6
[M-H]- 426.99977 191.8
[M+Na-2H]- 448.98172 192.4
[M]+ 428.00650 190.6
[M]- 428.00760 190.6
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

No patent data available for this compound.