CID 16076202

Chembl239993

Structural Information

Molecular Formula
C18H22ClN3O
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=C(C=C3CCCCC3=C2)O)Cl
InChI
InChI=1S/C18H22ClN3O/c1-3-15-17(19)18(21-10-20-15)22-11(2)14-8-12-6-4-5-7-13(12)9-16(14)23/h8-11,23H,3-7H2,1-2H3,(H,20,21,22)
InChIKey
ZJQRBMIHMMDPEJ-UHFFFAOYSA-N
Compound name
3-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.14514 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15242 178.7
[M+Na]+ 354.13436 185.7
[M-H]- 330.13786 181.6
[M+NH4]+ 349.17896 190.9
[M+K]+ 370.10830 178.8
[M+H-H2O]+ 314.14240 169.7
[M+HCOO]- 376.14334 190.0
[M+CH3COO]- 390.15899 187.7
[M+Na-2H]- 352.11981 181.4
[M]+ 331.14459 178.2
[M]- 331.14569 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.