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

literature stripe

Patent stripe

patents stripe