CID 1864831

573945-48-9

Structural Information

Molecular Formula
C19H22N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC(=C3)C)C)SC(=C2C)C
InChI
InChI=1S/C19H22N2OS2/c1-6-21-18(22)16-13(4)14(5)24-17(16)20-19(21)23-10-15-9-11(2)7-8-12(15)3/h7-9H,6,10H2,1-5H3
InChIKey
PSQHDNVBPMXLET-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.11737 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12465 181.1
[M+Na]+ 381.10659 195.0
[M-H]- 357.11009 187.8
[M+NH4]+ 376.15119 196.8
[M+K]+ 397.08053 187.1
[M+H-H2O]+ 341.11463 174.5
[M+HCOO]- 403.11557 193.2
[M+CH3COO]- 417.13122 193.1
[M+Na-2H]- 379.09204 178.5
[M]+ 358.11682 190.8
[M]- 358.11792 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.