CID 11548069

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

Structural Information

Molecular Formula
C28H20N8OS
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=NC(=NO3)C4=CC=CS4)NC5=CC=C(C=C5)C#N)C)/C=C/C#N
InChI
InChI=1S/C28H20N8OS/c1-17-13-20(5-3-11-29)14-18(2)24(17)33-25-22(27-34-26(36-37-27)23-6-4-12-38-23)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
ZGZUHYHNJRZCPV-HWKANZROSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(3-thiophen-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

516.1481 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.15538 222.2
[M+Na]+ 539.13732 232.7
[M-H]- 515.14082 226.1
[M+NH4]+ 534.18192 222.6
[M+K]+ 555.11126 223.4
[M+H-H2O]+ 499.14536 201.2
[M+HCOO]- 561.14630 228.5
[M+CH3COO]- 575.16195 224.1
[M+Na-2H]- 537.12277 216.7
[M]+ 516.14755 215.8
[M]- 516.14865 215.8
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.