CID 10311

Melarsoprol

Structural Information

Molecular Formula
C12H15AsN6OS2
SMILES
C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO
InChI
InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
InChIKey
JCYZMTMYPZHVBF-UHFFFAOYSA-N
Compound name
[2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

467
References

10980
Patents

397.99646 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.003736 176.8
[M+Na]+ 420.985678 184.4
[M-H]- 396.989184 180.2
[M+NH4]+ 416.030283 186.8
[M+K]+ 436.959618 176.1
[M+H-H2O]+ 380.993720 168.3
[M+HCOO]- 442.994661 186.8
[M+CH3COO]- 457.010311 185.0
[M+Na-2H]- 418.971126 176.1
[M]+ 397.99591142 173.5
[M]- 397.99700858 173.5
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