CID 11536687

5-[3,5-diethyl-2-(hydroxymethyl)imidazol-4-yl]oxybenzene-1,3-dicarbonitrile

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CCC1=C(N(C(=N1)CO)CC)OC2=CC(=CC(=C2)C#N)C#N
InChI
InChI=1S/C16H16N4O2/c1-3-14-16(20(4-2)15(10-21)19-14)22-13-6-11(8-17)5-12(7-13)9-18/h5-7,21H,3-4,10H2,1-2H3
InChIKey
XJRSBDABIUMEPB-UHFFFAOYSA-N
Compound name
5-[3,5-diethyl-2-(hydroxymethyl)imidazol-4-yl]oxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 169.5
[M+Na]+ 319.11654 179.5
[M-H]- 295.12004 171.0
[M+NH4]+ 314.16114 178.3
[M+K]+ 335.09048 174.7
[M+H-H2O]+ 279.12458 151.9
[M+HCOO]- 341.12552 179.7
[M+CH3COO]- 355.14117 228.1
[M+Na-2H]- 317.10199 168.3
[M]+ 296.12677 163.4
[M]- 296.12787 163.4
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.