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 178.4
[M+Na]+ 365.08495 186.7
[M-H]- 341.08845 184.2
[M+NH4]+ 360.12955 192.0
[M+K]+ 381.05889 183.3
[M+H-H2O]+ 325.09299 170.2
[M+HCOO]- 387.09393 184.5
[M+CH3COO]- 401.10958 187.6
[M+Na-2H]- 363.07040 180.5
[M]+ 342.09518 176.2
[M]- 342.09628 176.2
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.