CID 3080448

Brn 3571905

Structural Information

Molecular Formula
C22H27N3S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)CCN5CCCC5
InChI
InChI=1S/C22H27N3S2/c26-22-23-21-19(17-10-4-5-11-18(17)27-21)20(16-8-2-1-3-9-16)25(22)15-14-24-12-6-7-13-24/h1-3,8-9,20H,4-7,10-15H2,(H,23,26)
InChIKey
QSBIRTGSHAOUPB-UHFFFAOYSA-N
Compound name
4-phenyl-3-(2-pyrrolidin-1-ylethyl)-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

397.16464 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17192 190.6
[M+Na]+ 420.15386 197.2
[M-H]- 396.15736 195.4
[M+NH4]+ 415.19846 204.0
[M+K]+ 436.12780 189.1
[M+H-H2O]+ 380.16190 184.0
[M+HCOO]- 442.16284 192.5
[M+CH3COO]- 456.17849 197.8
[M+Na-2H]- 418.13931 184.5
[M]+ 397.16409 186.4
[M]- 397.16519 186.4
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.