CID 3080441

Brn 3573257

Structural Information

Molecular Formula
C23H27N3OS2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)CCCN4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C23H27N3OS2/c28-23-24-22-20(18-9-4-5-10-19(18)29-22)21(17-7-2-1-3-8-17)26(23)12-6-11-25-13-15-27-16-14-25/h1-3,7-8H,4-6,9-16H2
InChIKey
XIVWOGJNXSTZIB-UHFFFAOYSA-N
Compound name
3-(3-morpholin-4-ylpropyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.15955 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16683 195.0
[M+Na]+ 448.14877 203.2
[M-H]- 424.15227 201.7
[M+NH4]+ 443.19337 204.5
[M+K]+ 464.12271 195.9
[M+H-H2O]+ 408.15681 186.4
[M+HCOO]- 470.15775 199.1
[M+CH3COO]- 484.17340 202.8
[M+Na-2H]- 446.13422 193.9
[M]+ 425.15900 195.4
[M]- 425.16010 195.4
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.