CID 135403808

5h-[1,2,4]triazino[5,6-b]indole-3-thiol

Structural Information

Molecular Formula
C9H6N4S
SMILES
C1=CC=C2C(=C1)C3=NNC(=S)N=C3N2
InChI
InChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
InChIKey
RPEJKVRRTJDBSN-UHFFFAOYSA-N
Compound name
2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

36
Patents

202.03131 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03859 138.7
[M+Na]+ 225.02053 152.5
[M-H]- 201.02403 137.8
[M+NH4]+ 220.06513 156.4
[M+K]+ 240.99447 145.3
[M+H-H2O]+ 185.02857 132.3
[M+HCOO]- 247.02951 152.5
[M+CH3COO]- 261.04516 151.4
[M+Na-2H]- 223.00598 145.8
[M]+ 202.03076 139.7
[M]- 202.03186 139.7
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