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]+ 322.08876 171.1
[M+Na]+ 344.07070 180.4
[M-H]- 320.07420 175.3
[M+NH4]+ 339.11530 182.8
[M+K]+ 360.04464 173.0
[M+H-H2O]+ 304.07874 161.3
[M+HCOO]- 366.07968 180.4
[M+CH3COO]- 380.09533 180.9
[M+Na-2H]- 342.05615 170.7
[M]+ 321.08093 171.4
[M]- 321.08203 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