CID 486393

Chembl431378

Structural Information

Molecular Formula
C21H21N5
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H21N5/c1-13-9-14(2)19(15(3)10-13)25-20-16(4)12-23-21(26-20)24-18-7-5-17(11-22)6-8-18/h5-10,12H,1-4H3,(H2,23,24,25,26)
InChIKey
ROOZATRYLOHMOI-UHFFFAOYSA-N
Compound name
4-[[5-methyl-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

343.1797 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18698 189.0
[M+Na]+ 366.16892 199.0
[M-H]- 342.17242 194.0
[M+NH4]+ 361.21352 197.7
[M+K]+ 382.14286 191.1
[M+H-H2O]+ 326.17696 171.5
[M+HCOO]- 388.17790 207.1
[M+CH3COO]- 402.19355 197.0
[M+Na-2H]- 364.15437 191.1
[M]+ 343.17915 183.8
[M]- 343.18025 183.8
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.