CID 505469

Schembl14369725

Structural Information

Molecular Formula
C22H21N5O2
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=C2)C(=O)OC)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C22H21N5O2/c1-13-9-14(2)20(15(3)10-13)26-19-11-18(21(28)29-4)25-22(27-19)24-17-7-5-16(12-23)6-8-17/h5-11H,1-4H3,(H2,24,25,26,27)
InChIKey
AJEVCURXIFLSLZ-UHFFFAOYSA-N
Compound name
methyl 2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.16953 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 198.9
[M+Na]+ 410.15875 207.9
[M-H]- 386.16225 203.7
[M+NH4]+ 405.20335 205.6
[M+K]+ 426.13269 201.4
[M+H-H2O]+ 370.16679 180.9
[M+HCOO]- 432.16773 216.1
[M+CH3COO]- 446.18338 236.4
[M+Na-2H]- 408.14420 199.4
[M]+ 387.16898 195.0
[M]- 387.17008 195.0
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

patents stripe