CID 11575974

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

Structural Information

Molecular Formula
C25H20N8O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=NC(=NO3)C)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C25H20N8O/c1-15-11-19(5-4-10-26)12-16(2)22(15)31-23-21(24-29-17(3)33-34-24)14-28-25(32-23)30-20-8-6-18(13-27)7-9-20/h4-9,11-12,14H,1-3H3,(H2,28,30,31,32)/b5-4+
InChIKey
OWASPQRIVBDGLX-SNAWJCMRSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(3-methyl-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

448.176 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18328 204.9
[M+Na]+ 471.16522 213.5
[M-H]- 447.16872 206.2
[M+NH4]+ 466.20982 205.2
[M+K]+ 487.13916 205.5
[M+H-H2O]+ 431.17326 182.8
[M+HCOO]- 493.17420 212.7
[M+CH3COO]- 507.18985 206.9
[M+Na-2H]- 469.15067 202.0
[M]+ 448.17545 196.3
[M]- 448.17655 196.3
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.