CID 505471

Schembl14369726

Structural Information

Molecular Formula
C22H22N6O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=C2)C(=O)NC)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C22H22N6O/c1-13-9-14(2)20(15(3)10-13)27-19-11-18(21(29)24-4)26-22(28-19)25-17-7-5-16(12-23)6-8-17/h5-11H,1-4H3,(H,24,29)(H2,25,26,27,28)
InChIKey
ARTCXLZDKUCJTR-UHFFFAOYSA-N
Compound name
2-(4-cyanoanilino)-N-methyl-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.18552 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.192796 201.0
[M+Na]+ 409.174738 209.4
[M-H]- 385.178244 205.8
[M+NH4]+ 404.219343 207.5
[M+K]+ 425.148678 202.4
[M+H-H2O]+ 369.182780 183.0
[M+HCOO]- 431.183721 218.9
[M+CH3COO]- 445.199371 239.1
[M+Na-2H]- 407.160186 201.9
[M]+ 386.18497142 195.4
[M]- 386.18606858 195.4
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

patents stripe