CID 11591582

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

Structural Information

Molecular Formula
C29H21N9O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=NC(=NO3)C4=CC=CC=N4)NC5=CC=C(C=C5)C#N)C)/C=C/C#N
InChI
InChI=1S/C29H21N9O/c1-18-14-21(6-5-12-30)15-19(2)25(18)35-26-23(28-36-27(38-39-28)24-7-3-4-13-32-24)17-33-29(37-26)34-22-10-8-20(16-31)9-11-22/h3-11,13-15,17H,1-2H3,(H2,33,34,35,37)/b6-5+
InChIKey
UCGBLFPNOPELBP-AATRIKPKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(3-pyridin-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

511.18692 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.19420 214.3
[M+Na]+ 534.17614 222.2
[M-H]- 510.17964 215.0
[M+NH4]+ 529.22074 211.1
[M+K]+ 550.15008 212.2
[M+H-H2O]+ 494.18418 190.7
[M+HCOO]- 556.18512 220.4
[M+CH3COO]- 570.20077 214.7
[M+Na-2H]- 532.16159 211.2
[M]+ 511.18637 204.6
[M]- 511.18747 204.6
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.