CID 1599092

2-[(2,6-dichlorobenzyl)sulfanyl]-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C25H22Cl2N2O2S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=C(C=CC=C4Cl)Cl)SC5=C3CCCC5
InChI
InChI=1S/C25H22Cl2N2O2S2/c1-2-31-16-12-10-15(11-13-16)29-24(30)22-17-6-3-4-9-21(17)33-23(22)28-25(29)32-14-18-19(26)7-5-8-20(18)27/h5,7-8,10-13H,2-4,6,9,14H2,1H3
InChIKey
LPSHPFXEBFOZTA-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.05 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.05728 215.6
[M+Na]+ 539.03922 227.6
[M-H]- 515.04272 224.1
[M+NH4]+ 534.08382 226.1
[M+K]+ 555.01316 218.5
[M+H-H2O]+ 499.04726 208.3
[M+HCOO]- 561.04820 215.3
[M+CH3COO]- 575.06385 223.8
[M+Na-2H]- 537.02467 213.5
[M]+ 516.04945 225.5
[M]- 516.05055 225.5
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.