CID 206172

Piperazine, 1-(2-(6,11-dihydrodibenzo(b,e)thiepin-2-yl)-1-thioxoethyl)-4-methyl-, monohydrochloride

Structural Information

Molecular Formula
C21H24N2S2
SMILES
CN1CCN(CC1)C(=S)CC2=CC3=C(C=C2)SCC4=CC=CC=C4C3
InChI
InChI=1S/C21H24N2S2/c1-22-8-10-23(11-9-22)21(24)13-16-6-7-20-19(12-16)14-17-4-2-3-5-18(17)15-25-20/h2-7,12H,8-11,13-15H2,1H3
InChIKey
UIOHTKKTUBDJRF-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1-(4-methylpiperazin-1-yl)ethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1381 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14538 185.8
[M+Na]+ 391.12732 189.7
[M-H]- 367.13082 190.2
[M+NH4]+ 386.17192 197.1
[M+K]+ 407.10126 186.6
[M+H-H2O]+ 351.13536 178.2
[M+HCOO]- 413.13630 188.4
[M+CH3COO]- 427.15195 192.6
[M+Na-2H]- 389.11277 184.9
[M]+ 368.13755 180.3
[M]- 368.13865 180.3
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.