CID 492780

4-pyrimidinamine, 6-chloro-2-[[(4-cyclopentyl-2-pyridinyl)methyl]thio]-

Structural Information

Molecular Formula
C15H17ClN4S
SMILES
C1CCC(C1)C2=CC(=NC=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C15H17ClN4S/c16-13-8-14(17)20-15(19-13)21-9-12-7-11(5-6-18-12)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H2,17,19,20)
InChIKey
KJBLQQHFCAPEHJ-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-cyclopentylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.08624 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09352 171.9
[M+Na]+ 343.07546 180.7
[M-H]- 319.07896 177.2
[M+NH4]+ 338.12006 185.0
[M+K]+ 359.04940 173.2
[M+H-H2O]+ 303.08350 162.6
[M+HCOO]- 365.08444 182.2
[M+CH3COO]- 379.10009 181.9
[M+Na-2H]- 341.06091 171.0
[M]+ 320.08569 172.1
[M]- 320.08679 172.1
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