CID 492852

Schembl6638253

Structural Information

Molecular Formula
C15H19ClN4S
SMILES
CCC(C)C1=CC(=NC=C1)C(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C15H19ClN4S/c1-4-9(2)11-5-6-18-12(7-11)10(3)21-15-19-13(16)8-14(17)20-15/h5-10H,4H2,1-3H3,(H2,17,19,20)
InChIKey
XDVYJLTWXPBGHG-UHFFFAOYSA-N
Compound name
2-[1-(4-butan-2-ylpyridin-2-yl)ethylsulfanyl]-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

322.1019 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10918 171.8
[M+Na]+ 345.09112 180.3
[M-H]- 321.09462 174.2
[M+NH4]+ 340.13572 183.2
[M+K]+ 361.06506 173.5
[M+H-H2O]+ 305.09916 163.2
[M+HCOO]- 367.10010 180.5
[M+CH3COO]- 381.11575 209.7
[M+Na-2H]- 343.07657 171.4
[M]+ 322.10135 175.1
[M]- 322.10245 175.1
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