CID 16076205

Chembl396141

Structural Information

Molecular Formula
C17H18ClN3O2
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=CC3=C(O2)C(=CC=C3)OC)Cl
InChI
InChI=1S/C17H18ClN3O2/c1-4-12-15(18)17(20-9-19-12)21-10(2)14-8-11-6-5-7-13(22-3)16(11)23-14/h5-10H,4H2,1-3H3,(H,19,20,21)
InChIKey
LEENCTXHFKUUJE-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.10876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11604 177.7
[M+Na]+ 354.09798 188.4
[M-H]- 330.10148 184.1
[M+NH4]+ 349.14258 191.4
[M+K]+ 370.07192 183.7
[M+H-H2O]+ 314.10602 169.0
[M+HCOO]- 376.10696 195.0
[M+CH3COO]- 390.12261 189.4
[M+Na-2H]- 352.08343 181.7
[M]+ 331.10821 185.6
[M]- 331.10931 185.6
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.