CID 135448455

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

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)NC=N3)C
InChI
InChI=1S/C11H9N3OS/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)
InChIKey
YDGPIBYHPQKXIU-UHFFFAOYSA-N
Compound name
11,13-dimethyl-8-thia-3,5,10-triazatricyclo[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

2
References

21
Patents

231.04663 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05391 147.3
[M+Na]+ 254.03585 162.0
[M-H]- 230.03935 149.5
[M+NH4]+ 249.08045 166.4
[M+K]+ 270.00979 155.9
[M+H-H2O]+ 214.04389 141.2
[M+HCOO]- 276.04483 163.3
[M+CH3COO]- 290.06048 161.0
[M+Na-2H]- 252.02130 152.5
[M]+ 231.04608 152.5
[M]- 231.04718 152.5
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