CID 210960

Rmi 61048

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCOC(=O)N1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C21H22N2O3/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20/h3-10,15H,2,11-14H2,1H3
InChIKey
KOGJMABIAVTKPO-UHFFFAOYSA-N
Compound name
ethyl 4-benzo[b][1]benzoxepin-5-ylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 186.5
[M+Na]+ 373.15228 198.9
[M+NH4]+ 368.19688 193.4
[M+K]+ 389.12622 192.5
[M-H]- 349.15578 191.2
[M+Na-2H]- 371.13773 191.6
[M]+ 350.16251 189.7
[M]- 350.16361 189.7
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.