CID 9890547

A-119637

Structural Information

Molecular Formula
C25H26N4O3S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(NC3=O)SC=C4C5=CC=CC=C5
InChI
InChI=1S/C25H26N4O3S/c1-32-21-10-6-5-9-20(21)28-14-11-27(12-15-28)13-16-29-24(30)22-19(18-7-3-2-4-8-18)17-33-23(22)26-25(29)31/h2-10,17H,11-16H2,1H3,(H,26,31)
InChIKey
HLVQBOYEHQRWHG-UHFFFAOYSA-N
Compound name
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

462.17258 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17986 209.9
[M+Na]+ 485.16180 226.5
[M+NH4]+ 480.20640 216.2
[M+K]+ 501.13574 217.4
[M-H]- 461.16530 216.1
[M+Na-2H]- 483.14725 218.6
[M]+ 462.17203 214.6
[M]- 462.17313 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

literature stripe

Patent stripe

patents stripe