CID 25117260

4-[[4-(1-naphthyloxy)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C21H14N4O
SMILES
C1=CC=C2C(=C1)C=CC=C2OC3=NC(=NC=C3)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H14N4O/c22-14-15-8-10-17(11-9-15)24-21-23-13-12-20(25-21)26-19-7-3-5-16-4-1-2-6-18(16)19/h1-13H,(H,23,24,25)
InChIKey
SIAOQRRWLRLBPV-UHFFFAOYSA-N
Compound name
4-[(4-naphthalen-1-yloxypyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.11676 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12404 184.1
[M+Na]+ 361.10598 194.1
[M-H]- 337.10948 188.5
[M+NH4]+ 356.15058 192.9
[M+K]+ 377.07992 184.1
[M+H-H2O]+ 321.11402 165.9
[M+HCOO]- 383.11496 201.0
[M+CH3COO]- 397.13061 191.9
[M+Na-2H]- 359.09143 190.5
[M]+ 338.11621 178.2
[M]- 338.11731 178.2
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.