CID 3012058

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

Structural Information

Molecular Formula
C16H22N2OS
SMILES
CCC1=C(N(C(=N1)SC)COCC)CC2=CC=CC=C2
InChI
InChI=1S/C16H22N2OS/c1-4-14-15(11-13-9-7-6-8-10-13)18(12-19-5-2)16(17-14)20-3/h6-10H,4-5,11-12H2,1-3H3
InChIKey
DKLVDXVFSSXMRL-UHFFFAOYSA-N
Compound name
5-benzyl-1-(ethoxymethyl)-4-ethyl-2-methylsulfanylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1453 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15258 168.2
[M+Na]+ 313.13452 177.3
[M-H]- 289.13802 172.7
[M+NH4]+ 308.17912 184.3
[M+K]+ 329.10846 172.5
[M+H-H2O]+ 273.14256 160.0
[M+HCOO]- 335.14350 185.4
[M+CH3COO]- 349.15915 202.3
[M+Na-2H]- 311.11997 167.2
[M]+ 290.14475 174.8
[M]- 290.14585 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.