CID 11562534

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

Structural Information

Molecular Formula
C30H22N8O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=NC(=NO3)C4=CC=CC=C4)NC5=CC=C(C=C5)C#N)C)/C=C/C#N
InChI
InChI=1S/C30H22N8O/c1-19-15-22(7-6-14-31)16-20(2)26(19)35-28-25(29-36-27(38-39-29)23-8-4-3-5-9-23)18-33-30(37-28)34-24-12-10-21(17-32)11-13-24/h3-13,15-16,18H,1-2H3,(H2,33,34,35,37)/b7-6+
InChIKey
JNYMPSDVWNZRGR-VOTSOKGWSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(3-phenyl-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

510.19165 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.19893 218.5
[M+Na]+ 533.18087 226.8
[M-H]- 509.18437 220.4
[M+NH4]+ 528.22547 216.5
[M+K]+ 549.15481 216.3
[M+H-H2O]+ 493.18891 195.5
[M+HCOO]- 555.18985 225.5
[M+CH3COO]- 569.20550 219.2
[M+Na-2H]- 531.16632 215.0
[M]+ 510.19110 208.9
[M]- 510.19220 208.9
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.