CID 488788

Schembl1183403

Structural Information

Molecular Formula
C23H25N5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C(C)(C)C
InChI
InChI=1S/C23H25N5/c1-15-12-18(23(3,4)5)13-16(2)21(15)27-20-10-11-25-22(28-20)26-19-8-6-17(14-24)7-9-19/h6-13H,1-5H3,(H2,25,26,27,28)
InChIKey
NLPCKKKPVYHJAK-UHFFFAOYSA-N
Compound name
4-[[4-(4-tert-butyl-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

371.211 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.21828 200.3
[M+Na]+ 394.20022 208.9
[M-H]- 370.20372 204.9
[M+NH4]+ 389.24482 207.8
[M+K]+ 410.17416 201.2
[M+H-H2O]+ 354.20826 182.7
[M+HCOO]- 416.20920 216.2
[M+CH3COO]- 430.22485 234.2
[M+Na-2H]- 392.18567 202.5
[M]+ 371.21045 194.6
[M]- 371.21155 194.6
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