CID 5275828

Chembl369518

Structural Information

Molecular Formula
C23H22N6O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)COCCC#N
InChI
InChI=1S/C23H22N6O/c1-16-12-19(15-30-11-3-9-24)13-17(2)22(16)28-21-8-10-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-8,10,12-13H,3,11,15H2,1-2H3,(H2,26,27,28,29)
InChIKey
WXIJPLHCYXCOCR-UHFFFAOYSA-N
Compound name
4-[[4-[4-(2-cyanoethoxymethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

398.18552 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19280 196.9
[M+Na]+ 421.17474 204.8
[M-H]- 397.17824 198.9
[M+NH4]+ 416.21934 200.7
[M+K]+ 437.14868 197.6
[M+H-H2O]+ 381.18278 177.1
[M+HCOO]- 443.18372 207.0
[M+CH3COO]- 457.19937 245.4
[M+Na-2H]- 419.16019 196.2
[M]+ 398.18497 188.6
[M]- 398.18607 188.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe