CID 1740741

312585-65-2

Structural Information

Molecular Formula
C24H22N2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=CC=C4)SC5=C3CCCC5
InChI
InChI=1S/C24H22N2O2S2/c1-28-18-13-11-17(12-14-18)26-23(27)21-19-9-5-6-10-20(19)30-22(21)25-24(26)29-15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChIKey
IODUMZAJXLGNOK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.11227 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11955 199.7
[M+Na]+ 457.10149 210.4
[M-H]- 433.10499 208.5
[M+NH4]+ 452.14609 211.6
[M+K]+ 473.07543 202.0
[M+H-H2O]+ 417.10953 191.3
[M+HCOO]- 479.11047 209.3
[M+CH3COO]- 493.12612 209.0
[M+Na-2H]- 455.08694 200.3
[M]+ 434.11172 205.2
[M]- 434.11282 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.