CID 11583203

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

Structural Information

Molecular Formula
C26H20N6S
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CSC=C3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C26H20N6S/c1-17-12-20(4-3-10-27)13-18(2)24(17)31-25-23(21-9-11-33-16-21)15-29-26(32-25)30-22-7-5-19(14-28)6-8-22/h3-9,11-13,15-16H,1-2H3,(H2,29,30,31,32)/b4-3+
InChIKey
XPFOSBTVHRMICG-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-thiophen-3-ylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.147 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15428 217.6
[M+Na]+ 471.13622 227.7
[M-H]- 447.13972 222.1
[M+NH4]+ 466.18082 221.9
[M+K]+ 487.11016 217.7
[M+H-H2O]+ 431.14426 198.2
[M+HCOO]- 493.14520 224.9
[M+CH3COO]- 507.16085 220.3
[M+Na-2H]- 469.12167 213.0
[M]+ 448.14645 209.4
[M]- 448.14755 209.4
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.