CID 16074559

Chembl217954

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=CC(=N2)OC)OC)C#N)C
InChI
InChI=1S/C18H20N4O3/c1-12(2)7-8-25-15-9-14(6-5-13(15)11-19)20-18-21-16(23-3)10-17(22-18)24-4/h5-7,9-10H,8H2,1-4H3,(H,20,21,22)
InChIKey
NKSRJBJWBKDGMP-UHFFFAOYSA-N
Compound name
4-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.15353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 179.3
[M+Na]+ 363.14275 187.9
[M-H]- 339.14625 181.6
[M+NH4]+ 358.18735 188.3
[M+K]+ 379.11669 183.7
[M+H-H2O]+ 323.15079 162.6
[M+HCOO]- 385.15173 196.4
[M+CH3COO]- 399.16738 224.4
[M+Na-2H]- 361.12820 181.1
[M]+ 340.15298 178.1
[M]- 340.15408 178.1
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.