CID 210957

Rmi 61063

Structural Information

Molecular Formula
C20H22N2O
SMILES
CCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C20H22N2O/c1-2-21-11-13-22(14-12-21)18-15-16-7-3-5-9-19(16)23-20-10-6-4-8-17(18)20/h3-10,15H,2,11-14H2,1H3
InChIKey
TZNQMGNBOKXNIM-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-ethylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.17322 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.180496 173.3
[M+Na]+ 329.162438 179.3
[M-H]- 305.165944 179.8
[M+NH4]+ 324.207043 185.2
[M+K]+ 345.136378 178.1
[M+H-H2O]+ 289.170480 164.0
[M+HCOO]- 351.171421 187.2
[M+CH3COO]- 365.187071 182.7
[M+Na-2H]- 327.147886 178.8
[M]+ 306.17267142 168.7
[M]- 306.17376858 168.7
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

patents stripe