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]+ 354.134936 189.8
[M+Na]+ 376.116878 199.0
[M-H]- 352.120384 192.1
[M+NH4]+ 371.161483 195.0
[M+K]+ 392.090818 190.9
[M+H-H2O]+ 336.124920 170.3
[M+HCOO]- 398.125861 200.0
[M+CH3COO]- 412.141511 193.9
[M+Na-2H]- 374.102326 189.9
[M]+ 353.12711142 180.9
[M]- 353.12820858 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

literature stripe

Patent stripe

patents stripe