CID 11711932

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

Structural Information

Molecular Formula
C27H21N7
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CC=NC=C3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C27H21N7/c1-18-14-21(4-3-11-28)15-19(2)25(18)33-26-24(22-9-12-30-13-10-22)17-31-27(34-26)32-23-7-5-20(16-29)6-8-23/h3-10,12-15,17H,1-2H3,(H2,31,32,33,34)/b4-3+
InChIKey
DTCVUPHIYXAZDP-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-4-ylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.18585 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.19313 210.8
[M+Na]+ 466.17507 219.0
[M-H]- 442.17857 212.4
[M+NH4]+ 461.21967 211.7
[M+K]+ 482.14901 208.7
[M+H-H2O]+ 426.18311 189.3
[M+HCOO]- 488.18405 219.1
[M+CH3COO]- 502.19970 212.4
[M+Na-2H]- 464.16052 209.1
[M]+ 443.18530 200.3
[M]- 443.18640 200.3
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.