CID 492829

Schembl8601723

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 174.3
[M+Na]+ 345.09112 183.6
[M-H]- 321.09462 177.1
[M+NH4]+ 340.13572 186.0
[M+K]+ 361.06506 176.7
[M+H-H2O]+ 305.09916 166.1
[M+HCOO]- 367.10010 182.4
[M+CH3COO]- 381.11575 208.6
[M+Na-2H]- 343.07657 175.6
[M]+ 322.10135 177.6
[M]- 322.10245 177.6
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