CID 3044273

Rmi 61509

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
C1CN(CCN1)C2=CC3=CC=CC=C3OC4=C2C=CC=C4Cl
InChI
InChI=1S/C18H17ClN2O/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15/h1-7,12,20H,8-11H2
InChIKey
CGAJQQUUZQMRNE-UHFFFAOYSA-N
Compound name
1-(1-chlorobenzo[b][1]benzoxepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10294 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 170.7
[M+Na]+ 335.09216 178.6
[M-H]- 311.09566 175.8
[M+NH4]+ 330.13676 182.8
[M+K]+ 351.06610 175.9
[M+H-H2O]+ 295.10020 161.8
[M+HCOO]- 357.10114 179.7
[M+CH3COO]- 371.11679 180.1
[M+Na-2H]- 333.07761 176.6
[M]+ 312.10239 166.0
[M]- 312.10349 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.