CID 16076200

Chembl239992

Structural Information

Molecular Formula
C17H17ClN4
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=NC3=CC=CC=C3C=C2)Cl
InChI
InChI=1S/C17H17ClN4/c1-3-13-16(18)17(20-10-19-13)21-11(2)14-9-8-12-6-4-5-7-15(12)22-14/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKey
DTKLVRAMIJXVED-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-(1-quinolin-2-ylethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.11417 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12145 173.0
[M+Na]+ 335.10339 182.0
[M-H]- 311.10689 176.2
[M+NH4]+ 330.14799 185.1
[M+K]+ 351.07733 174.7
[M+H-H2O]+ 295.11143 162.7
[M+HCOO]- 357.11237 187.2
[M+CH3COO]- 371.12802 183.1
[M+Na-2H]- 333.08884 179.4
[M]+ 312.11362 175.3
[M]- 312.11472 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.