CID 938461

587011-26-5

Structural Information

Molecular Formula
C17H18N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC=C3)SC(=C2C)C
InChI
InChI=1S/C17H18N2OS2/c1-4-19-16(20)14-11(2)12(3)22-15(14)18-17(19)21-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKey
FRHSVLLPFLVUBJ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-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

330.08606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09334 173.0
[M+Na]+ 353.07528 186.4
[M-H]- 329.07878 179.4
[M+NH4]+ 348.11988 189.4
[M+K]+ 369.04922 178.9
[M+H-H2O]+ 313.08332 166.3
[M+HCOO]- 375.08426 185.9
[M+CH3COO]- 389.09991 185.2
[M+Na-2H]- 351.06073 172.5
[M]+ 330.08551 181.3
[M]- 330.08661 181.3
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.