CID 5275827

Chembl369875

Structural Information

Molecular Formula
C21H18N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)CC#N
InChI
InChI=1S/C21H18N6/c1-14-11-17(7-9-22)12-15(2)20(14)26-19-8-10-24-21(27-19)25-18-5-3-16(13-23)4-6-18/h3-6,8,10-12H,7H2,1-2H3,(H2,24,25,26,27)
InChIKey
ZKXJVUBVZRGELZ-UHFFFAOYSA-N
Compound name
4-[[4-[4-(cyanomethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

354.1593 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16658 191.2
[M+Na]+ 377.14852 200.0
[M-H]- 353.15202 193.5
[M+NH4]+ 372.19312 196.3
[M+K]+ 393.12246 192.4
[M+H-H2O]+ 337.15656 171.8
[M+HCOO]- 399.15750 201.7
[M+CH3COO]- 413.17315 195.1
[M+Na-2H]- 375.13397 191.0
[M]+ 354.15875 181.8
[M]- 354.15985 181.8
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