CID 216610

37483-86-6

Structural Information

Molecular Formula
C20H23ClN2O
SMILES
C1CC(C2=C(C=C(C=C2)Cl)OC1)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C20H23ClN2O/c21-16-8-9-18-19(7-4-14-24-20(18)15-16)23-12-10-22(11-13-23)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19H,4,7,10-14H2
InChIKey
WIQIQDYBABYDJQ-UHFFFAOYSA-N
Compound name
1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1499 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.157176 182.0
[M+Na]+ 365.139118 187.1
[M-H]- 341.142624 189.3
[M+NH4]+ 360.183723 191.9
[M+K]+ 381.113058 185.3
[M+H-H2O]+ 325.147160 171.2
[M+HCOO]- 387.148101 190.2
[M+CH3COO]- 401.163751 190.2
[M+Na-2H]- 363.124566 184.3
[M]+ 342.14935142 175.4
[M]- 342.15044858 175.4
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.