CID 25908

Melarsonyl potassium

Structural Information

Molecular Formula
C13H13AsN6O4S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)O)C(=O)O
InChI
InChI=1S/C13H13AsN6O4S2/c15-11-18-12(16)20-13(19-11)17-6-3-1-5(2-4-6)14-25-7(9(21)22)8(26-14)10(23)24/h1-4,7-8H,(H,21,22)(H,23,24)(H5,15,16,17,18,19,20)
InChIKey
LDILLULDEJXERI-UHFFFAOYSA-N
Compound name
2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolane-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

47
Patents

455.96558 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.97286 189.3
[M+Na]+ 478.95480 195.6
[M+NH4]+ 473.99940 192.7
[M+K]+ 494.92874 192.1
[M-H]- 454.95830 191.3
[M+Na-2H]- 476.94025 192.2
[M]+ 455.96503 190.9
[M]- 455.96613 190.9
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