CID 3012060

5-(cyclohexylmethyl)-1-(ethoxymethyl)-4-ethyl-2-methylsulfanyl-imidazole

Structural Information

Molecular Formula
C16H28N2OS
SMILES
CCC1=C(N(C(=N1)SC)COCC)CC2CCCCC2
InChI
InChI=1S/C16H28N2OS/c1-4-14-15(11-13-9-7-6-8-10-13)18(12-19-5-2)16(17-14)20-3/h13H,4-12H2,1-3H3
InChIKey
PBTIFBKFDQGSEH-UHFFFAOYSA-N
Compound name
5-(cyclohexylmethyl)-1-(ethoxymethyl)-4-ethyl-2-methylsulfanylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.19223 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.19951 172.4
[M+Na]+ 319.18145 178.3
[M-H]- 295.18495 175.7
[M+NH4]+ 314.22605 188.0
[M+K]+ 335.15539 174.4
[M+H-H2O]+ 279.18949 164.3
[M+HCOO]- 341.19043 185.3
[M+CH3COO]- 355.20608 203.3
[M+Na-2H]- 317.16690 168.7
[M]+ 296.19168 174.8
[M]- 296.19278 174.8
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.