CID 16723575

Chembl231582

Structural Information

Molecular Formula
C22H18N6
SMILES
CC1=C(C=CC(=C1)/C=C/C#N)N(C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H18N6/c1-16-14-17(4-3-12-23)7-10-20(16)28(2)21-11-13-25-22(27-21)26-19-8-5-18(15-24)6-9-19/h3-11,13-14H,1-2H3,(H,25,26,27)/b4-3+
InChIKey
GSUSAKWTRVBFOZ-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-N,2-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.1593 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16658 195.1
[M+Na]+ 389.14852 203.2
[M-H]- 365.15202 197.8
[M+NH4]+ 384.19312 199.9
[M+K]+ 405.12246 195.6
[M+H-H2O]+ 349.15656 175.0
[M+HCOO]- 411.15750 205.6
[M+CH3COO]- 425.17315 198.6
[M+Na-2H]- 387.13397 194.3
[M]+ 366.15875 185.7
[M]- 366.15985 185.7
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.