CID 10133143

Chembl176383

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CC1=CC(=C(C=C1)OC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C)C
InChI
InChI=1S/C21H20N4O2/c1-13-5-10-18(14(2)11-13)27-20-15(3)25(4)21(26)19(24-20)23-17-8-6-16(12-22)7-9-17/h5-11H,1-4H3,(H,23,24)
InChIKey
AIPOFHNORQSQBE-UHFFFAOYSA-N
Compound name
4-[[6-(2,4-dimethylphenoxy)-4,5-dimethyl-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

360.15863 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 190.2
[M+Na]+ 383.14785 201.7
[M-H]- 359.15135 195.6
[M+NH4]+ 378.19245 198.6
[M+K]+ 399.12179 194.5
[M+H-H2O]+ 343.15589 172.7
[M+HCOO]- 405.15683 207.8
[M+CH3COO]- 419.17248 230.1
[M+Na-2H]- 381.13330 191.1
[M]+ 360.15808 187.7
[M]- 360.15918 187.7
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