CID 11713055

4-[[4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]-5-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C28H20N8O2
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=NC(=NO3)C4=CC=CO4)NC5=CC=C(C=C5)C#N)C)/C=C/C#N
InChI
InChI=1S/C28H20N8O2/c1-17-13-20(5-3-11-29)14-18(2)24(17)33-25-22(27-34-26(36-38-27)23-6-4-12-37-23)16-31-28(35-25)32-21-9-7-19(15-30)8-10-21/h3-10,12-14,16H,1-2H3,(H2,31,32,33,35)/b5-3+
InChIKey
NPHPAVBGCKFNPF-HWKANZROSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.17093 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.17821 212.9
[M+Na]+ 523.16015 222.2
[M-H]- 499.16365 215.6
[M+NH4]+ 518.20475 211.5
[M+K]+ 539.13409 213.5
[M+H-H2O]+ 483.16819 190.3
[M+HCOO]- 545.16913 221.3
[M+CH3COO]- 559.18478 214.7
[M+Na-2H]- 521.14560 208.7
[M]+ 500.17038 205.7
[M]- 500.17148 205.7
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.