CID 16074556

4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)OC)C#N)C
InChI
InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)
InChIKey
VFPQRVJYEMSZLR-UHFFFAOYSA-N
Compound name
4-[(4-methoxypyrimidin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

310.14297 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 173.3
[M+Na]+ 333.13219 181.7
[M-H]- 309.13569 175.4
[M+NH4]+ 328.17679 183.2
[M+K]+ 349.10613 176.9
[M+H-H2O]+ 293.14023 156.7
[M+HCOO]- 355.14117 190.5
[M+CH3COO]- 369.15682 218.7
[M+Na-2H]- 331.11764 176.1
[M]+ 310.14242 170.2
[M]- 310.14352 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.