CID 135403599

7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-4(3h)-one

Structural Information

Molecular Formula
C10H8N4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)NN=N3)C
InChI
InChI=1S/C10H8N4OS/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
OMSPNPZOOBFHBR-UHFFFAOYSA-N
Compound name
11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

232.04189 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04917 148.1
[M+Na]+ 255.03111 163.2
[M-H]- 231.03461 149.0
[M+NH4]+ 250.07571 165.7
[M+K]+ 271.00505 157.1
[M+H-H2O]+ 215.03915 141.5
[M+HCOO]- 277.04009 163.0
[M+CH3COO]- 291.05574 161.3
[M+Na-2H]- 253.01656 153.5
[M]+ 232.04134 153.3
[M]- 232.04244 153.3
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