CID 1887236

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

Structural Information

Molecular Formula
C23H19ClN2OS2
SMILES
CC1=CC=CC=C1CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H19ClN2OS2/c1-14-5-2-3-6-15(14)13-28-23-25-21-20(18-7-4-8-19(18)29-21)22(27)26(23)17-11-9-16(24)10-12-17/h2-3,5-6,9-12H,4,7-8,13H2,1H3
InChIKey
BUBVHHGJJLXJJG-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-10-[(2-methylphenyl)methylsulfanyl]-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

438.06274 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07002 199.0
[M+Na]+ 461.05196 217.0
[M+NH4]+ 456.09656 209.5
[M+K]+ 477.02590 205.4
[M-H]- 437.05546 206.5
[M+Na-2H]- 459.03741 207.2
[M]+ 438.06219 205.4
[M]- 438.06329 205.4
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.