CID 470499

Chembl126636

Structural Information

Molecular Formula
C15H18N4S
SMILES
C1CCN(C1)C2=NC(=NC(=C2)N)SCC3=CC=CC=C3
InChI
InChI=1S/C15H18N4S/c16-13-10-14(19-8-4-5-9-19)18-15(17-13)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H2,16,17,18)
InChIKey
BNAMAIQWQDJFPS-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1252 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13248 164.3
[M+Na]+ 309.11442 171.8
[M-H]- 285.11792 169.6
[M+NH4]+ 304.15902 177.7
[M+K]+ 325.08836 165.6
[M+H-H2O]+ 269.12246 154.7
[M+HCOO]- 331.12340 179.4
[M+CH3COO]- 345.13905 174.6
[M+Na-2H]- 307.09987 164.8
[M]+ 286.12465 162.3
[M]- 286.12575 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.