CID 4615

Oxatomide

Structural Information

Molecular Formula
C27H30N4O
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKey
BAINIUMDFURPJM-UHFFFAOYSA-N
Compound name
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

225
References

6992
Patents

426.24197 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24925 205.4
[M+Na]+ 449.23119 209.7
[M-H]- 425.23469 211.0
[M+NH4]+ 444.27579 210.2
[M+K]+ 465.20513 200.1
[M+H-H2O]+ 409.23923 191.3
[M+HCOO]- 471.24017 217.4
[M+CH3COO]- 485.25582 211.1
[M+Na-2H]- 447.21664 205.1
[M]+ 426.24142 201.1
[M]- 426.24252 201.1
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

patents stripe