CID 10177157

Chembl178054

Structural Information

Molecular Formula
C20H20ClN3O2
SMILES
CC1=CC(=C(C=C1)OC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)Cl)C)C)C
InChI
InChI=1S/C20H20ClN3O2/c1-12-5-10-17(13(2)11-12)26-19-14(3)24(4)20(25)18(23-19)22-16-8-6-15(21)7-9-16/h5-11H,1-4H3,(H,22,23)
InChIKey
RFAICXZBCMSHAT-UHFFFAOYSA-N
Compound name
3-(4-chloroanilino)-5-(2,4-dimethylphenoxy)-1,6-dimethylpyrazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

369.1244 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13168 188.8
[M+Na]+ 392.11362 200.3
[M-H]- 368.11712 196.9
[M+NH4]+ 387.15822 199.6
[M+K]+ 408.08756 193.1
[M+H-H2O]+ 352.12166 178.4
[M+HCOO]- 414.12260 206.4
[M+CH3COO]- 428.13825 221.5
[M+Na-2H]- 390.09907 190.7
[M]+ 369.12385 194.6
[M]- 369.12495 194.6
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