CID 485830

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

Structural Information

Molecular Formula
C26H25N5OS
SMILES
CC1=NC2=CC=CC=C2N1CC3=NN(C(=S)O3)CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C26H25N5OS/c1-20-27-23-14-8-9-15-24(23)30(20)18-25-28-31(26(33)32-25)19-29(16-21-10-4-2-5-11-21)17-22-12-6-3-7-13-22/h2-15H,16-19H2,1H3
InChIKey
WMXNMWHFFTUGMV-UHFFFAOYSA-N
Compound name
3-[(dibenzylamino)methyl]-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.17798 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18526 209.8
[M+Na]+ 478.16720 220.2
[M-H]- 454.17070 221.7
[M+NH4]+ 473.21180 217.3
[M+K]+ 494.14114 213.2
[M+H-H2O]+ 438.17524 199.0
[M+HCOO]- 500.17618 226.6
[M+CH3COO]- 514.19183 219.3
[M+Na-2H]- 476.15265 208.7
[M]+ 455.17743 217.2
[M]- 455.17853 217.2
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.