CID 216610

5-(4-methylpiperazino)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin maleate hydrate

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]+ 343.15718 186.6
[M+Na]+ 365.13912 200.4
[M+NH4]+ 360.18372 195.1
[M+K]+ 381.11306 192.0
[M-H]- 341.14262 193.8
[M+Na-2H]- 363.12457 193.9
[M]+ 342.14935 191.1
[M]- 342.15045 191.1
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.