CID 980676

Ethyl [(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate

Structural Information

Molecular Formula
C20H20N2O3S2
SMILES
CCOC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=CC=C4
InChI
InChI=1S/C20H20N2O3S2/c1-2-25-16(23)12-26-20-21-18-17(14-10-6-7-11-15(14)27-18)19(24)22(20)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKey
YBUVCMGKGINWPF-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.09152 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09880 190.1
[M+Na]+ 423.08074 199.8
[M-H]- 399.08424 195.7
[M+NH4]+ 418.12534 203.4
[M+K]+ 439.05468 193.2
[M+H-H2O]+ 383.08878 183.0
[M+HCOO]- 445.08972 198.8
[M+CH3COO]- 459.10537 199.6
[M+Na-2H]- 421.06619 190.4
[M]+ 400.09097 196.6
[M]- 400.09207 196.6
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.