CID 16723685

Chembl242408

Structural Information

Molecular Formula
C22H18N6O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)OC)/C=C/C#N
InChI
InChI=1S/C22H18N6O/c1-15-12-17(4-3-10-23)13-19(29-2)21(15)27-20-9-11-25-22(28-20)26-18-7-5-16(14-24)6-8-18/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKey
FPYZCTPRDJDBLE-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1542 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16148 196.4
[M+Na]+ 405.14342 204.9
[M-H]- 381.14692 198.6
[M+NH4]+ 400.18802 200.7
[M+K]+ 421.11736 197.4
[M+H-H2O]+ 365.15146 176.7
[M+HCOO]- 427.15240 206.9
[M+CH3COO]- 441.16805 199.8
[M+Na-2H]- 403.12887 195.8
[M]+ 382.15365 187.4
[M]- 382.15475 187.4
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.