CID 1993152

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

Structural Information

Molecular Formula
C23H17ClN2O2S2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H17ClN2O2S2/c24-15-9-11-16(12-10-15)26-22(28)20-17-7-4-8-19(17)30-21(20)25-23(26)29-13-18(27)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
InChIKey
MCRSHDZWVOBYBG-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-10-phenacylsulfanyl-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

452.042 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04928 205.5
[M+Na]+ 475.03122 218.4
[M-H]- 451.03472 215.9
[M+NH4]+ 470.07582 219.8
[M+K]+ 491.00516 210.1
[M+H-H2O]+ 435.03926 199.7
[M+HCOO]- 497.04020 212.6
[M+CH3COO]- 511.05585 215.7
[M+Na-2H]- 473.01667 202.9
[M]+ 452.04145 214.6
[M]- 452.04255 214.6
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.