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]+ 311.150246 172.1
[M+Na]+ 333.132188 181.8
[M-H]- 309.135694 173.5
[M+NH4]+ 328.176793 180.5
[M+K]+ 349.106128 176.8
[M+H-H2O]+ 293.140230 154.3
[M+HCOO]- 355.141171 182.1
[M+CH3COO]- 369.156821 230.0
[M+Na-2H]- 331.117636 170.6
[M]+ 310.14242142 166.2
[M]- 310.14351858 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.