CID 485831

3-[(dibenzylamino)methyl]-5-[(2-ethylbenzimidazol-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Structural Information

Molecular Formula
C27H27N5OS
SMILES
CCC1=NC2=CC=CC=C2N1CC3=NN(C(=S)O3)CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C27H27N5OS/c1-2-25-28-23-15-9-10-16-24(23)31(25)19-26-29-32(27(34)33-26)20-30(17-21-11-5-3-6-12-21)18-22-13-7-4-8-14-22/h3-16H,2,17-20H2,1H3
InChIKey
BEWHUJJZEXBMFB-UHFFFAOYSA-N
Compound name
3-[(dibenzylamino)methyl]-5-[(2-ethylbenzimidazol-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.19363 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.20091 213.9
[M+Na]+ 492.18285 223.7
[M-H]- 468.18635 225.6
[M+NH4]+ 487.22745 220.8
[M+K]+ 508.15679 216.6
[M+H-H2O]+ 452.19089 202.9
[M+HCOO]- 514.19183 230.3
[M+CH3COO]- 528.20748 222.9
[M+Na-2H]- 490.16830 212.3
[M]+ 469.19308 221.5
[M]- 469.19418 221.5
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.