CID 685094

4046-70-2

Structural Information

Molecular Formula
C10H8N4S
SMILES
CN1C2=CC=CC=C2C3=NNC(=S)N=C31
InChI
InChI=1S/C10H8N4S/c1-14-7-5-3-2-4-6(7)8-9(14)11-10(15)13-12-8/h2-5H,1H3,(H,11,13,15)
InChIKey
RZYGCPYYIBGBCX-UHFFFAOYSA-N
Compound name
5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3
Patents

216.04697 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05425 144.0
[M+Na]+ 239.03619 158.6
[M-H]- 215.03969 144.6
[M+NH4]+ 234.08079 162.1
[M+K]+ 255.01013 151.9
[M+H-H2O]+ 199.04423 137.2
[M+HCOO]- 261.04517 158.8
[M+CH3COO]- 275.06082 157.1
[M+Na-2H]- 237.02164 150.0
[M]+ 216.04642 147.4
[M]- 216.04752 147.4
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