CID 492751

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

Structural Information

Molecular Formula
C16H22ClN5S
SMILES
CCN(CC)CC1=CC(=NC=C1)C(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C16H22ClN5S/c1-4-22(5-2)10-12-6-7-19-13(8-12)11(3)23-16-20-14(17)9-15(18)21-16/h6-9,11H,4-5,10H2,1-3H3,(H2,18,20,21)
InChIKey
JENAGEYOVSRWJM-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-[4-(diethylaminomethyl)pyridin-2-yl]ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.12845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13573 180.5
[M+Na]+ 374.11767 188.0
[M-H]- 350.12117 184.0
[M+NH4]+ 369.16227 191.1
[M+K]+ 390.09161 181.8
[M+H-H2O]+ 334.12571 171.0
[M+HCOO]- 396.12665 191.3
[M+CH3COO]- 410.14230 220.0
[M+Na-2H]- 372.10312 180.7
[M]+ 351.12790 185.3
[M]- 351.12900 185.3
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

No patent data available for this compound.