CID 3012061

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

Structural Information

Molecular Formula
C21H30N2OS
SMILES
CCC1=C(N(C(=N1)SC)COCC2=CC=CC=C2)CC3CCCCC3
InChI
InChI=1S/C21H30N2OS/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/h5,8-9,12-13,17H,3-4,6-7,10-11,14-16H2,1-2H3
InChIKey
BQRUYRRYBSCPEX-UHFFFAOYSA-N
Compound name
5-(cyclohexylmethyl)-4-ethyl-2-methylsulfanyl-1-(phenylmethoxymethyl)imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.2079 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.21518 188.1
[M+Na]+ 381.19712 193.2
[M-H]- 357.20062 194.1
[M+NH4]+ 376.24172 200.6
[M+K]+ 397.17106 187.4
[M+H-H2O]+ 341.20516 178.4
[M+HCOO]- 403.20610 200.8
[M+CH3COO]- 417.22175 213.8
[M+Na-2H]- 379.18257 184.2
[M]+ 358.20735 189.5
[M]- 358.20845 189.5
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.