CID 505470

Schembl5346003

Structural Information

Molecular Formula
C21H20N6O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=C2)C(=O)N)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H20N6O/c1-12-8-13(2)19(14(3)9-12)26-18-10-17(20(23)28)25-21(27-18)24-16-6-4-15(11-22)5-7-16/h4-10H,1-3H3,(H2,23,28)(H2,24,25,26,27)
InChIKey
WKKHLVSETHNCAY-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

372.16986 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17714 197.7
[M+Na]+ 395.15908 206.4
[M-H]- 371.16258 202.2
[M+NH4]+ 390.20368 204.4
[M+K]+ 411.13302 199.4
[M+H-H2O]+ 355.16712 180.0
[M+HCOO]- 417.16806 215.4
[M+CH3COO]- 431.18371 236.7
[M+Na-2H]- 393.14453 198.1
[M]+ 372.16931 191.0
[M]- 372.17041 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.