CID 16076196

4-pyrimidinamine, 5-chloro-6-ethyl-n-[1-[4-(1h-1,2,4-triazol-1-yl)phenyl]propyl]-

Structural Information

Molecular Formula
C17H19ClN6
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)N3C=NC=N3)Cl
InChI
InChI=1S/C17H19ClN6/c1-3-14(23-17-16(18)15(4-2)20-10-21-17)12-5-7-13(8-6-12)24-11-19-9-22-24/h5-11,14H,3-4H2,1-2H3,(H,20,21,23)
InChIKey
YABKCHODTKFMIO-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]propyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.136 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14328 180.4
[M+Na]+ 365.12522 189.1
[M-H]- 341.12872 183.6
[M+NH4]+ 360.16982 189.0
[M+K]+ 381.09916 181.6
[M+H-H2O]+ 325.13326 167.9
[M+HCOO]- 387.13420 194.1
[M+CH3COO]- 401.14985 189.5
[M+Na-2H]- 363.11067 183.2
[M]+ 342.13545 182.9
[M]- 342.13655 182.9
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.