CID 25141447

5-[3,5-diethyl-2-(2-hydroxy-ethyl)-3h-imidazol-4-yloxy]-isophthalonitrile

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CCC1=C(N(C(=N1)CCO)CC)OC2=CC(=CC(=C2)C#N)C#N
InChI
InChI=1S/C17H18N4O2/c1-3-15-17(21(4-2)16(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChIKey
IMNRUKFETCCGND-UHFFFAOYSA-N
Compound name
5-[3,5-diethyl-2-(2-hydroxyethyl)imidazol-4-yl]oxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.14297 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 172.1
[M+Na]+ 333.13219 181.8
[M-H]- 309.13569 173.5
[M+NH4]+ 328.17679 180.5
[M+K]+ 349.10613 176.8
[M+H-H2O]+ 293.14023 154.3
[M+HCOO]- 355.14117 182.1
[M+CH3COO]- 369.15682 230.0
[M+Na-2H]- 331.11764 170.6
[M]+ 310.14242 166.2
[M]- 310.14352 166.2
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.