CID 170855543

Chembl5425407

Structural Information

Molecular Formula
C21H16N6O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2C(=O)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C21H16N6O2/c1-12-7-15(10-23)8-13(2)18(12)29-20-17(19(24)28)11-25-21(27-20)26-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H2,24,28)(H,25,26,27)
InChIKey
FDWLYFTZZDSWIL-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.13348 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14076 197.8
[M+Na]+ 407.12270 206.5
[M-H]- 383.12620 200.1
[M+NH4]+ 402.16730 201.8
[M+K]+ 423.09664 200.3
[M+H-H2O]+ 367.13074 178.4
[M+HCOO]- 429.13168 207.5
[M+CH3COO]- 443.14733 243.8
[M+Na-2H]- 405.10815 195.5
[M]+ 384.13293 188.8
[M]- 384.13403 188.8
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.