CID 1962290

577988-96-6

Structural Information

Molecular Formula
C17H17ClN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)Cl)SC(=C2C)C
InChI
InChI=1S/C17H17ClN2OS2/c1-4-20-16(21)14-10(2)11(3)23-15(14)19-17(20)22-9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3
InChIKey
NXCBRYVBYVTLSK-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)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

364.0471 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05438 179.4
[M+Na]+ 387.03632 193.9
[M-H]- 363.03982 186.0
[M+NH4]+ 382.08092 195.4
[M+K]+ 403.01026 185.3
[M+H-H2O]+ 347.04436 173.5
[M+HCOO]- 409.04530 187.6
[M+CH3COO]- 423.06095 191.4
[M+Na-2H]- 385.02177 177.8
[M]+ 364.04655 189.8
[M]- 364.04765 189.8
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.