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]+ 313.11022 174.6
[M+Na]+ 335.09216 189.2
[M+NH4]+ 330.13676 183.4
[M+K]+ 351.06610 181.1
[M-H]- 311.09566 180.3
[M+Na-2H]- 333.07761 181.3
[M]+ 312.10239 178.9
[M]- 312.10349 178.9
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.