CID 492783

6-chloro-2-[(4-pyrrolidin-1-yl-2-pyridyl)methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C14H16ClN5S
SMILES
C1CCN(C1)C2=CC(=NC=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H16ClN5S/c15-12-8-13(16)19-14(18-12)21-9-10-7-11(3-4-17-10)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6,9H2,(H2,16,18,19)
InChIKey
KZOUMKXRFTYWQW-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-pyrrolidin-1-yl-2-pyridinyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

321.08148 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.088756 171.1
[M+Na]+ 344.070698 180.4
[M-H]- 320.074204 175.3
[M+NH4]+ 339.115303 182.8
[M+K]+ 360.044638 173.0
[M+H-H2O]+ 304.078740 161.3
[M+HCOO]- 366.079681 180.4
[M+CH3COO]- 380.095331 180.9
[M+Na-2H]- 342.056146 170.7
[M]+ 321.08093142 171.4
[M]- 321.08202858 171.4
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

patents stripe