CID 3044247

Rmi 61379

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
C1CN(CCN1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)Cl
InChI
InChI=1S/C18H17ClN2O/c19-17-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)18(17)21-11-9-20-10-12-21/h1-8,20H,9-12H2
InChIKey
UVPMPUPDNRATKV-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10294 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.110216 170.7
[M+Na]+ 335.092158 178.6
[M-H]- 311.095664 175.8
[M+NH4]+ 330.136763 182.8
[M+K]+ 351.066098 175.9
[M+H-H2O]+ 295.100200 161.8
[M+HCOO]- 357.101141 179.7
[M+CH3COO]- 371.116791 180.1
[M+Na-2H]- 333.077606 176.6
[M]+ 312.10239142 166.0
[M]- 312.10348858 166.0
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.