CID 10156916

Chembl179871

Structural Information

Molecular Formula
C22H19N5O2
SMILES
CC1=CC(=CC(=C1OC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C)C)C#N
InChI
InChI=1S/C22H19N5O2/c1-13-9-17(12-24)10-14(2)19(13)29-21-15(3)27(4)22(28)20(26-21)25-18-7-5-16(11-23)6-8-18/h5-10H,1-4H3,(H,25,26)
InChIKey
SZIZIKFNXXPOEQ-UHFFFAOYSA-N
Compound name
4-[6-(4-cyanoanilino)-3,4-dimethyl-5-oxopyrazin-2-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

385.15387 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16115 195.0
[M+Na]+ 408.14309 205.5
[M-H]- 384.14659 198.3
[M+NH4]+ 403.18769 200.0
[M+K]+ 424.11703 198.9
[M+H-H2O]+ 368.15113 175.9
[M+HCOO]- 430.15207 205.1
[M+CH3COO]- 444.16772 243.7
[M+Na-2H]- 406.12854 192.8
[M]+ 385.15332 188.3
[M]- 385.15442 188.3
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