CID 3080446

Brn 3573161

Structural Information

Molecular Formula
C22H27N3OS2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)CCN5CCOCC5
InChI
InChI=1S/C22H27N3OS2/c27-22-23-21-19(17-8-4-5-9-18(17)28-21)20(16-6-2-1-3-7-16)25(22)11-10-24-12-14-26-15-13-24/h1-3,6-7,20H,4-5,8-15H2,(H,23,27)
InChIKey
VQDXBLFCCQTLCM-UHFFFAOYSA-N
Compound name
3-(2-morpholin-4-ylethyl)-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.15955 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16683 190.7
[M+Na]+ 436.14877 195.9
[M-H]- 412.15227 194.9
[M+NH4]+ 431.19337 199.7
[M+K]+ 452.12271 188.7
[M+H-H2O]+ 396.15681 182.8
[M+HCOO]- 458.15775 189.6
[M+CH3COO]- 472.17340 196.9
[M+Na-2H]- 434.13422 187.5
[M]+ 413.15900 185.3
[M]- 413.16010 185.3
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.