CID 16723573

500292-48-8

Structural Information

Molecular Formula
C21H16N6
SMILES
CC1=C(C=CC(=C1)/C=C/C#N)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H16N6/c1-15-13-16(3-2-11-22)6-9-19(15)26-20-10-12-24-21(27-20)25-18-7-4-17(14-23)5-8-18/h2-10,12-13H,1H3,(H2,24,25,26,27)/b3-2+
InChIKey
FHPSDGUUMXPNGR-NSCUHMNNSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.14365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15093 192.3
[M+Na]+ 375.13287 200.7
[M-H]- 351.13637 194.3
[M+NH4]+ 370.17747 197.2
[M+K]+ 391.10681 192.5
[M+H-H2O]+ 335.14091 172.7
[M+HCOO]- 397.14185 202.8
[M+CH3COO]- 411.15750 195.8
[M+Na-2H]- 373.11832 192.4
[M]+ 352.14310 182.0
[M]- 352.14420 182.0
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

No patent data available for this compound.