CID 15956122

873893-73-3

Structural Information

Molecular Formula
C16H16N4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC=N2)C#N)C
InChI
InChI=1S/C16H16N4O/c1-12(2)6-9-21-15-10-14(5-4-13(15)11-17)20-16-18-7-3-8-19-16/h3-8,10H,9H2,1-2H3,(H,18,19,20)
InChIKey
YQGOUSSTHKBBGB-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

280.13242 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 167.0
[M+Na]+ 303.12164 175.3
[M-H]- 279.12514 168.9
[M+NH4]+ 298.16624 177.9
[M+K]+ 319.09558 169.8
[M+H-H2O]+ 263.12968 150.5
[M+HCOO]- 325.13062 184.4
[M+CH3COO]- 339.14627 213.1
[M+Na-2H]- 301.10709 171.0
[M]+ 280.13187 162.0
[M]- 280.13297 162.0
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

patents stripe