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]+ 353.168226 185.0
[M+Na]+ 375.150168 193.4
[M-H]- 351.153674 192.4
[M+NH4]+ 370.194773 198.0
[M+K]+ 391.124108 186.8
[M+H-H2O]+ 335.158210 175.4
[M+HCOO]- 397.159151 202.1
[M+CH3COO]- 411.174801 195.5
[M+Na-2H]- 373.135616 183.9
[M]+ 352.16040142 190.6
[M]- 352.16149858 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.