CID 210962

Rmi 60950

Structural Information

Molecular Formula
C25H24N2O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC4=CC=CC=C4OC5=CC=CC=C53
InChI
InChI=1S/C25H24N2O/c1-2-8-20(9-3-1)19-26-14-16-27(17-15-26)23-18-21-10-4-6-12-24(21)28-25-13-7-5-11-22(23)25/h1-13,18H,14-17,19H2
InChIKey
DAIFUBZGVLMNNK-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-benzylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.18887 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19615 192.3
[M+Na]+ 391.17809 197.5
[M-H]- 367.18159 201.1
[M+NH4]+ 386.22269 201.0
[M+K]+ 407.15203 194.8
[M+H-H2O]+ 351.18613 181.5
[M+HCOO]- 413.18707 205.5
[M+CH3COO]- 427.20272 200.2
[M+Na-2H]- 389.16354 196.9
[M]+ 368.18832 186.5
[M]- 368.18942 186.5
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