CID 49768629

5-(3-ethyl-5-isopropyl-2-methyl-3h-imidazol-4-yloxy)-isophthalonitrile

Structural Information

Molecular Formula
C17H18N4O
SMILES
CCN1C(=NC(=C1OC2=CC(=CC(=C2)C#N)C#N)C(C)C)C
InChI
InChI=1S/C17H18N4O/c1-5-21-12(4)20-16(11(2)3)17(21)22-15-7-13(9-18)6-14(8-15)10-19/h6-8,11H,5H2,1-4H3
InChIKey
RDOLCICIZNPGOL-UHFFFAOYSA-N
Compound name
5-(3-ethyl-2-methyl-5-propan-2-ylimidazol-4-yl)oxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.14807 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 170.8
[M+Na]+ 317.137288 180.8
[M-H]- 293.140794 173.1
[M+NH4]+ 312.181893 180.1
[M+K]+ 333.111228 176.0
[M+H-H2O]+ 277.145330 153.0
[M+HCOO]- 339.146271 180.9
[M+CH3COO]- 353.161921 230.8
[M+Na-2H]- 315.122736 168.7
[M]+ 294.14752142 164.8
[M]- 294.14861858 164.8
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.