CID 2060928

618427-54-6

Structural Information

Molecular Formula
C20H22N2O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC(=C(C=C3)OC)OC)SC(=C2C)C
InChI
InChI=1S/C20H22N2O4S2/c1-6-22-19(24)17-11(2)12(3)28-18(17)21-20(22)27-10-14(23)13-7-8-15(25-4)16(9-13)26-5/h7-9H,6,10H2,1-5H3
InChIKey
ZMTKQHXFKYNAFK-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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

418.1021 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10938 195.6
[M+Na]+ 441.09132 207.4
[M-H]- 417.09482 201.9
[M+NH4]+ 436.13592 208.0
[M+K]+ 457.06526 201.2
[M+H-H2O]+ 401.09936 188.4
[M+HCOO]- 463.10030 206.8
[M+CH3COO]- 477.11595 225.7
[M+Na-2H]- 439.07677 192.5
[M]+ 418.10155 208.3
[M]- 418.10265 208.3
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.