CID 492853

4-pyrimidinamine, 6-chloro-2-[[1-(4-cyclohexyl-2-pyridinyl)ethyl]thio]-

Structural Information

Molecular Formula
C17H21ClN4S
SMILES
CC(C1=NC=CC(=C1)C2CCCCC2)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C17H21ClN4S/c1-11(23-17-21-15(18)10-16(19)22-17)14-9-13(7-8-20-14)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H2,19,21,22)
InChIKey
VLNMBXZWASIJIG-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(4-cyclohexyl-2-pyridinyl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.11755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12483 178.8
[M+Na]+ 371.10677 185.1
[M-H]- 347.11027 183.1
[M+NH4]+ 366.15137 188.5
[M+K]+ 387.08071 177.5
[M+H-H2O]+ 331.11481 168.9
[M+HCOO]- 393.11575 185.1
[M+CH3COO]- 407.13140 187.0
[M+Na-2H]- 369.09222 178.3
[M]+ 348.11700 176.8
[M]- 348.11810 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