CID 11245778

Chembl175967

Structural Information

Molecular Formula
C22H22N4O2
SMILES
CC1=CC(=C(C(=C1)C)OC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C)C
InChI
InChI=1S/C22H22N4O2/c1-13-10-14(2)19(15(3)11-13)28-21-16(4)26(5)22(27)20(25-21)24-18-8-6-17(12-23)7-9-18/h6-11H,1-5H3,(H,24,25)
InChIKey
ZUZCJLMIBOGBKU-UHFFFAOYSA-N
Compound name
4-[[4,5-dimethyl-3-oxo-6-(2,4,6-trimethylphenoxy)pyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.1743 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 194.3
[M+Na]+ 397.16352 206.1
[M-H]- 373.16702 199.9
[M+NH4]+ 392.20812 202.5
[M+K]+ 413.13746 199.0
[M+H-H2O]+ 357.17156 176.9
[M+HCOO]- 419.17250 211.6
[M+CH3COO]- 433.18815 233.9
[M+Na-2H]- 395.14897 194.1
[M]+ 374.17375 192.5
[M]- 374.17485 192.5
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

No patent data available for this compound.