CID 10202449

Chembl435548

Structural Information

Molecular Formula
C26H22N4O2
SMILES
CC1=CC(=C(C=C1)OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)CC4=CC=CC=C4)C
InChI
InChI=1S/C26H22N4O2/c1-18-8-13-23(19(2)14-18)32-24-17-30(16-21-6-4-3-5-7-21)26(31)25(29-24)28-22-11-9-20(15-27)10-12-22/h3-14,17H,16H2,1-2H3,(H,28,29)
InChIKey
KMZIXRKGIDSBGO-UHFFFAOYSA-N
Compound name
4-[[4-benzyl-6-(2,4-dimethylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

422.1743 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18158 209.4
[M+Na]+ 445.16352 219.4
[M-H]- 421.16702 215.9
[M+NH4]+ 440.20812 214.3
[M+K]+ 461.13746 209.5
[M+H-H2O]+ 405.17156 189.8
[M+HCOO]- 467.17250 226.0
[M+CH3COO]- 481.18815 215.9
[M+Na-2H]- 443.14897 210.3
[M]+ 422.17375 205.1
[M]- 422.17485 205.1
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