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

10
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.