CID 16076842

Chembl396120

Structural Information

Molecular Formula
C19H26ClN3
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)C(C)(C)C)Cl
InChI
InChI=1S/C19H26ClN3/c1-6-15(13-8-10-14(11-9-13)19(3,4)5)23-18-17(20)16(7-2)21-12-22-18/h8-12,15H,6-7H2,1-5H3,(H,21,22,23)
InChIKey
HHTYSFWEEDSZRU-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)propyl]-5-chloro-6-ethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.18152 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18880 182.9
[M+Na]+ 354.17074 190.2
[M-H]- 330.17424 186.6
[M+NH4]+ 349.21534 195.2
[M+K]+ 370.14468 183.9
[M+H-H2O]+ 314.17878 174.0
[M+HCOO]- 376.17972 196.6
[M+CH3COO]- 390.19537 214.8
[M+Na-2H]- 352.15619 185.6
[M]+ 331.18097 186.1
[M]- 331.18207 186.1
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.