CID 3041891

Piperazine, 1-(2-chlorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate

Structural Information

Molecular Formula
C19H19ClN2S
SMILES
CN1CCN(CC1)C2=CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C42
InChI
InChI=1S/C19H19ClN2S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12-13H,8-11H2,1H3
InChIKey
MZFRKLMGBOFQQI-UHFFFAOYSA-N
Compound name
1-(3-chlorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.09573 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10301 178.1
[M+Na]+ 365.08495 193.0
[M+NH4]+ 360.12955 188.0
[M+K]+ 381.05889 182.2
[M-H]- 341.08845 183.8
[M+Na-2H]- 363.07040 185.6
[M]+ 342.09518 182.9
[M]- 342.09628 182.9
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.