CID 25114981

4-(5-methyl-4-(naphthalen-2-yloxy)pyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C22H16N4O
SMILES
CC1=CN=C(N=C1OC2=CC3=CC=CC=C3C=C2)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H16N4O/c1-15-14-24-22(25-19-9-6-16(13-23)7-10-19)26-21(15)27-20-11-8-17-4-2-3-5-18(17)12-20/h2-12,14H,1H3,(H,24,25,26)
InChIKey
CTUUIXHIVLFVDG-UHFFFAOYSA-N
Compound name
4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.13242 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13970 189.1
[M+Na]+ 375.12164 199.5
[M-H]- 351.12514 193.8
[M+NH4]+ 370.16624 197.6
[M+K]+ 391.09558 189.5
[M+H-H2O]+ 335.12968 170.9
[M+HCOO]- 397.13062 205.6
[M+CH3COO]- 411.14627 196.8
[M+Na-2H]- 373.10709 194.2
[M]+ 352.13187 183.8
[M]- 352.13297 183.8
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.