CID 9826520

515141-51-2

Structural Information

Molecular Formula
C25H24ClN3O3S
SMILES
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OCCN5CCCC5
InChI
InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
InChIKey
MWULMTACIBZPGN-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

255
Patents

481.12268 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12996 215.1
[M+Na]+ 504.11190 225.9
[M-H]- 480.11540 226.2
[M+NH4]+ 499.15650 224.9
[M+K]+ 520.08584 218.3
[M+H-H2O]+ 464.11994 205.3
[M+HCOO]- 526.12088 225.7
[M+CH3COO]- 540.13653 224.2
[M+Na-2H]- 502.09735 210.7
[M]+ 481.12213 223.7
[M]- 481.12323 223.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe