CID 488791

Schembl1181625

Structural Information

Molecular Formula
C24H27N5
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C)NC3=CC=C(C=C3)C#N)C)C(C)(C)C
InChI
InChI=1S/C24H27N5/c1-15-11-19(24(4,5)6)12-16(2)21(15)28-22-17(3)14-26-23(29-22)27-20-9-7-18(13-25)8-10-20/h7-12,14H,1-6H3,(H2,26,27,28,29)
InChIKey
QGAWJDNYJDNPEB-UHFFFAOYSA-N
Compound name
4-[[4-(4-tert-butyl-2,6-dimethylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

385.22665 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.23393 204.8
[M+Na]+ 408.21587 213.7
[M-H]- 384.21937 209.5
[M+NH4]+ 403.26047 212.0
[M+K]+ 424.18981 206.1
[M+H-H2O]+ 368.22391 187.2
[M+HCOO]- 430.22485 220.3
[M+CH3COO]- 444.24050 238.0
[M+Na-2H]- 406.20132 205.7
[M]+ 385.22610 199.7
[M]- 385.22720 199.7
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