CID 492843

Schembl8651086

Structural Information

Molecular Formula
C14H17ClN4OS
SMILES
CC(C)OC1=CC(=NC=C1)C(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H17ClN4OS/c1-8(2)20-10-4-5-17-11(6-10)9(3)21-14-18-12(15)7-13(16)19-14/h4-9H,1-3H3,(H2,16,18,19)
InChIKey
JNEHFVGXVHYXLR-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-propan-2-yloxypyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.08115 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08843 170.5
[M+Na]+ 347.07037 179.2
[M-H]- 323.07387 173.2
[M+NH4]+ 342.11497 181.8
[M+K]+ 363.04431 173.3
[M+H-H2O]+ 307.07841 162.0
[M+HCOO]- 369.07935 179.8
[M+CH3COO]- 383.09500 208.9
[M+Na-2H]- 345.05582 170.8
[M]+ 324.08060 174.9
[M]- 324.08170 174.9
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