CID 10221912

5-(2,4-dimethylphenoxy)-1-methyl-3-[4-(trifluoromethyl)anilino]pyrazin-2-one

Structural Information

Molecular Formula
C20H18F3N3O2
SMILES
CC1=CC(=C(C=C1)OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C(F)(F)F)C)C
InChI
InChI=1S/C20H18F3N3O2/c1-12-4-9-16(13(2)10-12)28-17-11-26(3)19(27)18(25-17)24-15-7-5-14(6-8-15)20(21,22)23/h4-11H,1-3H3,(H,24,25)
InChIKey
FCQYCQUVMGAAHQ-UHFFFAOYSA-N
Compound name
5-(2,4-dimethylphenoxy)-1-methyl-3-[4-(trifluoromethyl)anilino]pyrazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

389.1351 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14238 192.9
[M+Na]+ 412.12432 203.5
[M-H]- 388.12782 197.2
[M+NH4]+ 407.16892 201.7
[M+K]+ 428.09826 196.7
[M+H-H2O]+ 372.13236 179.5
[M+HCOO]- 434.13330 210.3
[M+CH3COO]- 448.14895 224.5
[M+Na-2H]- 410.10977 195.1
[M]+ 389.13455 192.3
[M]- 389.13565 192.3
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