CID 492790

4-pyrimidinamine, 6-chloro-2-[[(4-cyclohexyl-2-pyridinyl)methyl]thio]-

Structural Information

Molecular Formula
C16H19ClN4S
SMILES
C1CCC(CC1)C2=CC(=NC=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C16H19ClN4S/c17-14-9-15(18)21-16(20-14)22-10-13-8-12(6-7-19-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,20,21)
InChIKey
PAJSGCNFBZPCBI-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-cyclohexylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.1019 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10918 175.0
[M+Na]+ 357.09112 182.1
[M-H]- 333.09462 179.3
[M+NH4]+ 352.13572 185.3
[M+K]+ 373.06506 174.2
[M+H-H2O]+ 317.09916 165.0
[M+HCOO]- 379.10010 182.6
[M+CH3COO]- 393.11575 183.7
[M+Na-2H]- 355.07657 175.8
[M]+ 334.10135 173.1
[M]- 334.10245 173.1
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