CID 9884610

Chembl366432

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CC1=CC(=C(C=C1)OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C
InChI
InChI=1S/C20H18N4O2/c1-13-4-9-17(14(2)10-13)26-18-12-24(3)20(25)19(23-18)22-16-7-5-15(11-21)6-8-16/h4-10,12H,1-3H3,(H,22,23)
InChIKey
YHRXCLGRNIYIFG-UHFFFAOYSA-N
Compound name
4-[[6-(2,4-dimethylphenoxy)-4-methyl-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

346.14297 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 185.9
[M+Na]+ 369.13219 197.1
[M-H]- 345.13569 191.1
[M+NH4]+ 364.17679 194.6
[M+K]+ 385.10613 189.9
[M+H-H2O]+ 329.14023 168.4
[M+HCOO]- 391.14117 203.9
[M+CH3COO]- 405.15682 226.3
[M+Na-2H]- 367.11764 188.0
[M]+ 346.14242 182.8
[M]- 346.14352 182.8
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