CID 16074557

Chembl218002

Structural Information

Molecular Formula
C16H17N5O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)N)C#N)C
InChI
InChI=1S/C16H17N5O/c1-11(2)6-8-22-14-9-13(4-3-12(14)10-17)20-16-19-7-5-15(18)21-16/h3-7,9H,8H2,1-2H3,(H3,18,19,20,21)
InChIKey
USPJPMPJEQXVBT-UHFFFAOYSA-N
Compound name
4-[(4-aminopyrimidin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.1433 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15058 172.5
[M+Na]+ 318.13252 180.5
[M-H]- 294.13602 174.3
[M+NH4]+ 313.17712 182.4
[M+K]+ 334.10646 175.3
[M+H-H2O]+ 278.14056 156.0
[M+HCOO]- 340.14150 190.1
[M+CH3COO]- 354.15715 218.3
[M+Na-2H]- 316.11797 175.1
[M]+ 295.14275 166.2
[M]- 295.14385 166.2
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.