CID 3012059

5-benzyl-1-(benzyloxymethyl)-4-ethyl-2-methylsulfanyl-imidazole

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CCC1=C(N(C(=N1)SC)COCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C21H24N2OS/c1-3-19-20(14-17-10-6-4-7-11-17)23(21(22-19)25-2)16-24-15-18-12-8-5-9-13-18/h4-13H,3,14-16H2,1-2H3
InChIKey
BCISBKSDWADMJX-UHFFFAOYSA-N
Compound name
5-benzyl-4-ethyl-2-methylsulfanyl-1-(phenylmethoxymethyl)imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.16095 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 185.0
[M+Na]+ 375.15017 193.4
[M-H]- 351.15367 192.4
[M+NH4]+ 370.19477 198.0
[M+K]+ 391.12411 186.8
[M+H-H2O]+ 335.15821 175.4
[M+HCOO]- 397.15915 202.1
[M+CH3COO]- 411.17480 195.5
[M+Na-2H]- 373.13562 183.9
[M]+ 352.16040 190.6
[M]- 352.16150 190.6
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.