CID 1596190

477333-56-5

Structural Information

Molecular Formula
C24H21ClN2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)Cl)SC5=C3CCCC5
InChI
InChI=1S/C24H21ClN2O2S2/c1-29-18-11-9-17(10-12-18)27-23(28)21-19-7-2-3-8-20(19)31-22(21)26-24(27)30-14-15-5-4-6-16(25)13-15/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKey
SOPINKCJRZYOQT-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methylsulfanyl]-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

0
References

0
Patents

468.0733 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08058 206.4
[M+Na]+ 491.06252 218.2
[M-H]- 467.06602 215.4
[M+NH4]+ 486.10712 218.1
[M+K]+ 507.03646 209.3
[M+H-H2O]+ 451.07056 198.7
[M+HCOO]- 513.07150 211.4
[M+CH3COO]- 527.08715 215.5
[M+Na-2H]- 489.04797 206.0
[M]+ 468.07275 214.4
[M]- 468.07385 214.4
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.