CID 6478572

R302730

Structural Information

Molecular Formula
C21H15N5O
SMILES
CC1=C(C=CC(=C1)/C=C/C#N)OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H15N5O/c1-15-13-16(3-2-11-22)6-9-19(15)27-20-10-12-24-21(26-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H,24,25,26)/b3-2+
InChIKey
UJSUZEWLZNRPRQ-NSCUHMNNSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylphenoxy]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

353.12766 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13494 189.8
[M+Na]+ 376.11688 199.0
[M-H]- 352.12038 192.1
[M+NH4]+ 371.16148 195.0
[M+K]+ 392.09082 190.9
[M+H-H2O]+ 336.12492 170.3
[M+HCOO]- 398.12586 200.0
[M+CH3COO]- 412.14151 193.9
[M+Na-2H]- 374.10233 189.9
[M]+ 353.12711 180.9
[M]- 353.12821 180.9
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.