CID 15461993

144690-96-0

Structural Information

Molecular Formula
C26H29N3O3
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)C(=O)OCC)C(C)(C)O
InChI
InChI=1S/C26H29N3O3/c1-5-9-22-28-24(26(3,4)31)23(25(30)32-6-2)29(22)17-18-12-14-19(15-13-18)21-11-8-7-10-20(21)16-27/h7-8,10-15,31H,5-6,9,17H2,1-4H3
InChIKey
PZPSZIYVSFBMGX-UHFFFAOYSA-N
Compound name
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

431.2209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22818 210.7
[M+Na]+ 454.21012 218.8
[M-H]- 430.21362 214.3
[M+NH4]+ 449.25472 217.4
[M+K]+ 470.18406 211.6
[M+H-H2O]+ 414.21816 193.8
[M+HCOO]- 476.21910 223.3
[M+CH3COO]- 490.23475 236.4
[M+Na-2H]- 452.19557 207.4
[M]+ 431.22035 209.0
[M]- 431.22145 209.0
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

patents stripe