CID 3802908

2-[(4-tert-butylbenzyl)sulfanyl]-3-(4-chlorophenyl)-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C26H25ClN2OS2
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H25ClN2OS2/c1-26(2,3)17-9-7-16(8-10-17)15-31-25-28-23-22(20-5-4-6-21(20)32-23)24(30)29(25)19-13-11-18(27)12-14-19/h7-14H,4-6,15H2,1-3H3
InChIKey
DBQQDILTPFAXIS-UHFFFAOYSA-N
Compound name
10-[(4-tert-butylphenyl)methylsulfanyl]-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.10968 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.11696 214.5
[M+Na]+ 503.09890 231.4
[M+NH4]+ 498.14350 224.3
[M+K]+ 519.07284 220.3
[M-H]- 479.10240 221.3
[M+Na-2H]- 501.08435 222.0
[M]+ 480.10913 220.6
[M]- 480.11023 220.6
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.