CID 16074558

Chembl385225

Structural Information

Molecular Formula
C17H19N5O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)NC)C#N)C
InChI
InChI=1S/C17H19N5O/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)21-17-20-8-6-16(19-3)22-17/h4-8,10H,9H2,1-3H3,(H2,19,20,21,22)
InChIKey
JPLSHXIGHILWJY-UHFFFAOYSA-N
Compound name
4-[[4-(methylamino)pyrimidin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.15897 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.166246 175.5
[M+Na]+ 332.148188 183.1
[M-H]- 308.151694 177.5
[M+NH4]+ 327.192793 185.2
[M+K]+ 348.122128 178.0
[M+H-H2O]+ 292.156230 158.8
[M+HCOO]- 354.157171 193.4
[M+CH3COO]- 368.172821 221.4
[M+Na-2H]- 330.133636 178.6
[M]+ 309.15842142 170.5
[M]- 309.15951858 170.5
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.