CID 65962

Melarsomine

Structural Information

Molecular Formula
C13H21AsN8S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN
InChI
InChI=1S/C13H21AsN8S2/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22)
InChIKey
MGEOLZFMLHYCFZ-UHFFFAOYSA-N
Compound name
2-N-[4-[bis(2-aminoethylsulfanyl)arsanyl]phenyl]-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

106
References

1257
Patents

428.05466 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.06194 182.0
[M+Na]+ 451.04388 188.6
[M+NH4]+ 446.08848 186.9
[M+K]+ 467.01782 180.8
[M-H]- 427.04738 185.9
[M+Na-2H]- 449.02933 186.6
[M]+ 428.05411 184.3
[M]- 428.05521 184.3
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