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

literature stripe

Patent stripe

patents stripe