CID 15692726

Chembl396906

Structural Information

Molecular Formula
C21H22ClN3
SMILES
CCC1=C(C(=NC=N1)NC(CC)C2=CC=C(C=C2)C3=CC=CC=C3)Cl
InChI
InChI=1S/C21H22ClN3/c1-3-18(25-21-20(22)19(4-2)23-14-24-21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3,(H,23,24,25)
InChIKey
NRXFJMCDXQIDBI-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(4-phenylphenyl)propyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.15024 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15752 185.4
[M+Na]+ 374.13946 192.5
[M-H]- 350.14296 191.7
[M+NH4]+ 369.18406 195.8
[M+K]+ 390.11340 184.6
[M+H-H2O]+ 334.14750 174.4
[M+HCOO]- 396.14844 201.2
[M+CH3COO]- 410.16409 194.8
[M+Na-2H]- 372.12491 188.8
[M]+ 351.14969 187.2
[M]- 351.15079 187.2
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.