CID 3044241

Rmi 61378

Structural Information

Molecular Formula
C24H21ClN2O
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C24H21ClN2O/c25-23-19-10-4-6-12-21(19)28-22-13-7-5-11-20(22)24(23)27-16-14-26(15-17-27)18-8-2-1-3-9-18/h1-13H,14-17H2
InChIKey
SOXGMPZMKUHTIT-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.13425 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14153 195.3
[M+Na]+ 411.12347 203.2
[M-H]- 387.12697 204.1
[M+NH4]+ 406.16807 204.5
[M+K]+ 427.09741 199.8
[M+H-H2O]+ 371.13151 184.3
[M+HCOO]- 433.13245 204.6
[M+CH3COO]- 447.14810 203.6
[M+Na-2H]- 409.10892 199.2
[M]+ 388.13370 191.9
[M]- 388.13480 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.