CID 3080456

Brn 3570823

Structural Information

Molecular Formula
C22H25N3S2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)CCN4CCCC4)C5=CC=CC=C5
InChI
InChI=1S/C22H25N3S2/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/h1-3,8-9H,4-7,10-15H2
InChIKey
XRPYAVAJZMYYBL-UHFFFAOYSA-N
Compound name
4-phenyl-3-(2-pyrrolidin-1-ylethyl)-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

395.149 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15628 190.7
[M+Na]+ 418.13822 200.9
[M-H]- 394.14172 198.2
[M+NH4]+ 413.18282 205.2
[M+K]+ 434.11216 192.7
[M+H-H2O]+ 378.14626 183.6
[M+HCOO]- 440.14720 198.1
[M+CH3COO]- 454.16285 200.0
[M+Na-2H]- 416.12367 187.1
[M]+ 395.14845 192.0
[M]- 395.14955 192.0
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.