CID 488789

Chembl72335

Structural Information

Molecular Formula
C20H15N5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H15N5O/c1-13-9-16(12-22)10-14(2)19(13)26-18-7-8-23-20(25-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H,23,24,25)
InChIKey
GQMQZXHAMCLBEK-UHFFFAOYSA-N
Compound name
4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

63
Patents

341.12766 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13494 186.2
[M+Na]+ 364.11688 195.9
[M-H]- 340.12038 188.8
[M+NH4]+ 359.16148 191.9
[M+K]+ 380.09082 188.6
[M+H-H2O]+ 324.12492 166.9
[M+HCOO]- 386.12586 196.5
[M+CH3COO]- 400.14151 190.7
[M+Na-2H]- 362.10233 186.2
[M]+ 341.12711 177.8
[M]- 341.12821 177.8
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

patents stripe