CID 210959

Rmi 61028

Structural Information

Molecular Formula
C22H26N2O
SMILES
CCCCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C22H26N2O/c1-2-3-12-23-13-15-24(16-14-23)20-17-18-8-4-6-10-21(18)25-22-11-7-5-9-19(20)22/h4-11,17H,2-3,12-16H2,1H3
InChIKey
VKGZNPUQAZGNBP-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-butylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2045 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21178 186.4
[M+Na]+ 357.19372 199.9
[M+NH4]+ 352.23832 194.6
[M+K]+ 373.16766 191.5
[M-H]- 333.19722 192.4
[M+Na-2H]- 355.17917 192.4
[M]+ 334.20395 190.3
[M]- 334.20505 190.3
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.