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

1
Patents

428.00705 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01433 192.8
[M+Na]+ 450.99627 196.1
[M-H]- 426.99977 194.9
[M+NH4]+ 446.04087 197.8
[M+K]+ 466.97021 194.3
[M+H-H2O]+ 411.00431 181.7
[M+HCOO]- 473.00525 198.1
[M+CH3COO]- 487.02090 197.7
[M+Na-2H]- 448.98172 191.0
[M]+ 428.00650 183.9
[M]- 428.00760 183.9
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