CID 492785

6-chloro-2-[(4-sec-butyl-2-pyridyl)methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C14H17ClN4S
SMILES
CCC(C)C1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H17ClN4S/c1-3-9(2)10-4-5-17-11(6-10)8-20-14-18-12(15)7-13(16)19-14/h4-7,9H,3,8H2,1-2H3,(H2,16,18,19)
InChIKey
PXMMWUBMOORVRP-UHFFFAOYSA-N
Compound name
2-[(4-butan-2-ylpyridin-2-yl)methylsulfanyl]-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.08624 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09352 167.9
[M+Na]+ 331.07546 177.2
[M-H]- 307.07896 170.4
[M+NH4]+ 326.12006 180.0
[M+K]+ 347.04940 170.1
[M+H-H2O]+ 291.08350 159.3
[M+HCOO]- 353.08444 177.9
[M+CH3COO]- 367.10009 178.1
[M+Na-2H]- 329.06091 169.0
[M]+ 308.08569 171.4
[M]- 308.08679 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