CID 470494

Chembl124703

Structural Information

Molecular Formula
C15H16ClN3S
SMILES
C1CCN(C1)C2=CC(=NC(=N2)SCC3=CC=CC=C3)Cl
InChI
InChI=1S/C15H16ClN3S/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
InChIKey
ZNCBJHWLXGWMSJ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-chloro-6-pyrrolidin-1-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

305.07535 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08263 167.9
[M+Na]+ 328.06457 176.8
[M-H]- 304.06807 173.5
[M+NH4]+ 323.10917 181.9
[M+K]+ 344.03851 169.9
[M+H-H2O]+ 288.07261 158.5
[M+HCOO]- 350.07355 177.8
[M+CH3COO]- 364.08920 178.5
[M+Na-2H]- 326.05002 167.8
[M]+ 305.07480 169.2
[M]- 305.07590 169.2
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.