CID 39400

Dibenzo(b,f)thiepin-2-ol, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O
InChI
InChI=1S/C19H22N2OS/c1-20-8-10-21(11-9-20)17-12-14-4-2-3-5-18(14)23-19-7-6-15(22)13-16(17)19/h2-7,13,17,22H,8-12H2,1H3
InChIKey
HLZRSQNTVVDTJO-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1453 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 176.7
[M+Na]+ 349.13452 189.0
[M+NH4]+ 344.17912 185.5
[M+K]+ 365.10846 180.0
[M-H]- 325.13802 181.2
[M+Na-2H]- 347.11997 182.4
[M]+ 326.14475 180.4
[M]- 326.14585 180.4
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.