CID 5270787

Chembl443047

Structural Information

Molecular Formula
C23H20N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C(=C/C#N)/C
InChI
InChI=1S/C23H20N6/c1-15(8-10-24)19-12-16(2)22(17(3)13-19)28-21-9-11-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-13H,1-3H3,(H2,26,27,28,29)/b15-8+
InChIKey
YRLAKNZUGZVXIL-OVCLIPMQSA-N
Compound name
4-[[4-[4-[(E)-1-cyanoprop-1-en-2-yl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.17496 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18224 199.7
[M+Na]+ 403.16418 207.8
[M-H]- 379.16768 201.8
[M+NH4]+ 398.20878 204.0
[M+K]+ 419.13812 199.9
[M+H-H2O]+ 363.17222 180.1
[M+HCOO]- 425.17316 209.1
[M+CH3COO]- 439.18881 202.7
[M+Na-2H]- 401.14963 197.8
[M]+ 380.17441 189.7
[M]- 380.17551 189.7
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

No patent data available for this compound.