CID 492803

Schembl6641504

Structural Information

Molecular Formula
C14H17ClN4OS
SMILES
CCC1=CC(=NC=C1OC)C(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H17ClN4OS/c1-4-9-5-10(17-7-11(9)20-3)8(2)21-14-18-12(15)6-13(16)19-14/h5-8H,4H2,1-3H3,(H2,16,18,19)
InChIKey
ODJAGXPDRAGQPL-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-ethyl-5-methoxypyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 171.5
[M+Na]+ 347.07037 181.5
[M-H]- 323.07387 174.4
[M+NH4]+ 342.11497 183.2
[M+K]+ 363.04431 174.9
[M+H-H2O]+ 307.07841 163.0
[M+HCOO]- 369.07935 181.7
[M+CH3COO]- 383.09500 209.2
[M+Na-2H]- 345.05582 171.9
[M]+ 324.08060 176.8
[M]- 324.08170 176.8
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