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]+ 295.15535 170.8
[M+Na]+ 317.13729 180.8
[M-H]- 293.14079 173.1
[M+NH4]+ 312.18189 180.1
[M+K]+ 333.11123 176.0
[M+H-H2O]+ 277.14533 153.0
[M+HCOO]- 339.14627 180.9
[M+CH3COO]- 353.16192 230.8
[M+Na-2H]- 315.12274 168.7
[M]+ 294.14752 164.8
[M]- 294.14862 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.