CID 210961

Rmi 61068

Structural Information

Molecular Formula
C24H22N2O
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=CC4=CC=CC=C4OC5=CC=CC=C53
InChI
InChI=1S/C24H22N2O/c1-2-9-20(10-3-1)25-14-16-26(17-15-25)22-18-19-8-4-6-12-23(19)27-24-13-7-5-11-21(22)24/h1-13,18H,14-17H2
InChIKey
SYKCBKOSLRVBOZ-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17322 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18050 188.0
[M+Na]+ 377.16244 193.7
[M-H]- 353.16594 197.0
[M+NH4]+ 372.20704 197.3
[M+K]+ 393.13638 191.1
[M+H-H2O]+ 337.17048 177.4
[M+HCOO]- 399.17142 201.6
[M+CH3COO]- 413.18707 196.3
[M+Na-2H]- 375.14789 193.1
[M]+ 354.17267 181.9
[M]- 354.17377 181.9
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