CID 3000840

7,9-dimethylpyrido[[?]:[?]]thieno[[?]]triazine-4-thiol

Structural Information

Molecular Formula
C10H8N4S2
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=S)N=NN3)C
InChI
InChI=1S/C10H8N4S2/c1-4-3-5(2)11-10-6(4)7-8(16-10)9(15)13-14-12-7/h3H,1-2H3,(H,12,13,15)
InChIKey
IPNDCPNUYAVYKC-UHFFFAOYSA-N
Compound name
11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.01904 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02632 148.1
[M+Na]+ 271.00826 164.0
[M-H]- 247.01176 148.9
[M+NH4]+ 266.05286 165.7
[M+K]+ 286.98220 156.3
[M+H-H2O]+ 231.01630 142.9
[M+HCOO]- 293.01724 157.8
[M+CH3COO]- 307.03289 160.9
[M+Na-2H]- 268.99371 151.6
[M]+ 248.01849 153.2
[M]- 248.01959 153.2
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

No patent data available for this compound.