CID 49768576

4-(4-methyl-6-phenoxypyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C18H14N4O
SMILES
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C#N)OC3=CC=CC=C3
InChI
InChI=1S/C18H14N4O/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h2-11H,1H3,(H,20,21,22)
InChIKey
NMUMDIQTAVENOL-UHFFFAOYSA-N
Compound name
4-[(4-methyl-6-phenoxypyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.11676 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 173.4
[M+Na]+ 325.10598 183.0
[M-H]- 301.10948 177.7
[M+NH4]+ 320.15058 183.0
[M+K]+ 341.07992 175.6
[M+H-H2O]+ 285.11402 155.8
[M+HCOO]- 347.11496 191.7
[M+CH3COO]- 361.13061 182.1
[M+Na-2H]- 323.09143 178.7
[M]+ 302.11621 167.9
[M]- 302.11731 167.9
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.