CID 1611634

477329-22-9

Structural Information

Molecular Formula
C24H21ClN2O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=CC=C4Cl)SC5=C3CCCC5
InChI
InChI=1S/C24H21ClN2O2S2/c1-29-17-12-10-16(11-13-17)27-23(28)21-18-7-3-5-9-20(18)31-22(21)26-24(27)30-14-15-6-2-4-8-19(15)25/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3
InChIKey
JNTQRXFBEXEIHN-UHFFFAOYSA-N
Compound name
2-[(2-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 204.5
[M+Na]+ 491.06252 222.8
[M+NH4]+ 486.10712 214.4
[M+K]+ 507.03646 209.5
[M-H]- 467.06602 212.1
[M+Na-2H]- 489.04797 213.2
[M]+ 468.07275 210.9
[M]- 468.07385 210.9
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.