CID 3080440

Brn 3572654

Structural Information

Molecular Formula
C22H25N3OS2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)CCN4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C22H25N3OS2/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/h1-3,6-7H,4-5,8-15H2
InChIKey
YSEUABMQKUNJFM-UHFFFAOYSA-N
Compound name
3-(2-morpholin-4-ylethyl)-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

411.1439 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15118 191.1
[M+Na]+ 434.13312 199.8
[M-H]- 410.13662 198.0
[M+NH4]+ 429.17772 201.2
[M+K]+ 450.10706 192.6
[M+H-H2O]+ 394.14116 182.7
[M+HCOO]- 456.14210 195.5
[M+CH3COO]- 470.15775 199.3
[M+Na-2H]- 432.11857 190.4
[M]+ 411.14335 191.2
[M]- 411.14445 191.2
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.