CID 11165714

Chembl177575

Structural Information

Molecular Formula
C25H20N4O2
SMILES
CC1=CC=CC=C1OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)CC4=CC=CC=C4
InChI
InChI=1S/C25H20N4O2/c1-18-7-5-6-10-22(18)31-23-17-29(16-20-8-3-2-4-9-20)25(30)24(28-23)27-21-13-11-19(15-26)12-14-21/h2-14,17H,16H2,1H3,(H,27,28)
InChIKey
CIRABEDSIWTJQV-UHFFFAOYSA-N
Compound name
4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.15863 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16591 204.8
[M+Na]+ 431.14785 214.4
[M-H]- 407.15135 211.1
[M+NH4]+ 426.19245 209.9
[M+K]+ 447.12179 204.6
[M+H-H2O]+ 391.15589 185.2
[M+HCOO]- 453.15683 221.7
[M+CH3COO]- 467.17248 211.4
[M+Na-2H]- 429.13330 206.9
[M]+ 408.15808 199.8
[M]- 408.15918 199.8
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

No patent data available for this compound.