CID 492854

4-pyrimidinamine, 6-chloro-2-[[1-[4-(1-pyrrolidinyl)-2-pyridinyl]ethyl]thio]-

Structural Information

Molecular Formula
C15H18ClN5S
SMILES
CC(C1=NC=CC(=C1)N2CCCC2)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C15H18ClN5S/c1-10(22-15-19-13(16)9-14(17)20-15)12-8-11(4-5-18-12)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H2,17,19,20)
InChIKey
SJVYCHUBWBTOIY-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-pyrrolidin-1-ylpyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.09714 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10442 175.2
[M+Na]+ 358.08636 183.6
[M-H]- 334.08986 179.4
[M+NH4]+ 353.13096 186.2
[M+K]+ 374.06030 176.6
[M+H-H2O]+ 318.09440 165.4
[M+HCOO]- 380.09534 183.1
[M+CH3COO]- 394.11099 184.4
[M+Na-2H]- 356.07181 173.4
[M]+ 335.09659 175.3
[M]- 335.09769 175.3
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