CID 3080447

Brn 3573944

Structural Information

Molecular Formula
C23H29N3OS2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)CCCN5CCOCC5
InChI
InChI=1S/C23H29N3OS2/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/h1-3,7-8,21H,4-6,9-16H2,(H,24,28)
InChIKey
KGUKXNZSBABZBJ-UHFFFAOYSA-N
Compound name
3-(3-morpholin-4-ylpropyl)-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

427.1752 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18248 194.5
[M+Na]+ 450.16442 199.2
[M-H]- 426.16792 198.5
[M+NH4]+ 445.20902 202.9
[M+K]+ 466.13836 191.8
[M+H-H2O]+ 410.17246 186.4
[M+HCOO]- 472.17340 193.1
[M+CH3COO]- 486.18905 200.2
[M+Na-2H]- 448.14987 190.8
[M]+ 427.17465 189.4
[M]- 427.17575 189.4
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.