CID 16723684

Chembl242407

Structural Information

Molecular Formula
C24H22N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C(C)C)/C=C/C#N
InChI
InChI=1S/C24H22N6/c1-16(2)21-14-19(5-4-11-25)13-17(3)23(21)29-22-10-12-27-24(30-22)28-20-8-6-18(15-26)7-9-20/h4-10,12-14,16H,1-3H3,(H2,27,28,29,30)/b5-4+
InChIKey
MTPFIDZFRGWYBS-SNAWJCMRSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-propan-2-ylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.19058 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19786 202.1
[M+Na]+ 417.17980 209.9
[M-H]- 393.18330 204.1
[M+NH4]+ 412.22440 206.0
[M+K]+ 433.15374 201.9
[M+H-H2O]+ 377.18784 182.3
[M+HCOO]- 439.18878 211.3
[M+CH3COO]- 453.20443 204.8
[M+Na-2H]- 415.16525 199.9
[M]+ 394.19003 192.3
[M]- 394.19113 192.3
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.