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]+ 310.16625 175.5
[M+Na]+ 332.14819 183.1
[M-H]- 308.15169 177.5
[M+NH4]+ 327.19279 185.2
[M+K]+ 348.12213 178.0
[M+H-H2O]+ 292.15623 158.8
[M+HCOO]- 354.15717 193.4
[M+CH3COO]- 368.17282 221.4
[M+Na-2H]- 330.13364 178.6
[M]+ 309.15842 170.5
[M]- 309.15952 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.