CID 49768631

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

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CC(C)C1=C(N(C(=N1)CO)C)OC2=CC(=CC(=C2)C#N)C#N
InChI
InChI=1S/C16H16N4O2/c1-10(2)15-16(20(3)14(9-21)19-15)22-13-5-11(7-17)4-12(6-13)8-18/h4-6,10,21H,9H2,1-3H3
InChIKey
BHGDKCMPHODJGO-UHFFFAOYSA-N
Compound name
5-[2-(hydroxymethyl)-3-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

296.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 171.2
[M+Na]+ 319.11654 180.9
[M-H]- 295.12004 172.7
[M+NH4]+ 314.16114 179.8
[M+K]+ 335.09048 176.5
[M+H-H2O]+ 279.12458 153.6
[M+HCOO]- 341.12552 180.7
[M+CH3COO]- 355.14117 228.6
[M+Na-2H]- 317.10199 169.1
[M]+ 296.12677 164.6
[M]- 296.12787 164.6
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.