CID 9858799

Chembl177653

Structural Information

Molecular Formula
C19H16N4O2
SMILES
CC1=CC=CC=C1OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H16N4O2/c1-13-5-3-4-6-16(13)25-17-12-23(2)19(24)18(22-17)21-15-9-7-14(11-20)8-10-15/h3-10,12H,1-2H3,(H,21,22)
InChIKey
FIVXUBZTOURSMN-UHFFFAOYSA-N
Compound name
4-[[4-methyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

332.12732 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 181.6
[M+Na]+ 355.11654 192.4
[M-H]- 331.12004 186.5
[M+NH4]+ 350.16114 190.5
[M+K]+ 371.09048 185.2
[M+H-H2O]+ 315.12458 164.0
[M+HCOO]- 377.12552 199.8
[M+CH3COO]- 391.14117 190.4
[M+Na-2H]- 353.10199 184.8
[M]+ 332.12677 177.7
[M]- 332.12787 177.7
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.