CID 505452

4-[[2-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3,5-dimethyl-benzonitrile

Structural Information

Molecular Formula
C21H15F3N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C21H15F3N6/c1-12-7-15(11-26)8-13(2)19(12)29-18-9-17(21(22,23)24)28-20(30-18)27-16-5-3-14(10-25)4-6-16/h3-9H,1-2H3,(H2,27,28,29,30)
InChIKey
AUEKTVZSNWEJRE-UHFFFAOYSA-N
Compound name
4-[[2-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

408.13104 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13832 196.1
[M+Na]+ 431.12026 204.9
[M-H]- 407.12376 195.8
[M+NH4]+ 426.16486 199.6
[M+K]+ 447.09420 197.8
[M+H-H2O]+ 391.12830 175.2
[M+HCOO]- 453.12924 203.5
[M+CH3COO]- 467.14489 246.0
[M+Na-2H]- 429.10571 194.6
[M]+ 408.13049 184.2
[M]- 408.13159 184.2
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