CID 55500

Cis-2-chloro-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin-10-ol hemifumarate

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O
InChI
InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)18-15-12-13(20)6-7-17(15)24-16-5-3-2-4-14(16)19(18)23/h2-7,12,18-19,23H,8-11H2,1H3/t18-,19+/m0/s1
InChIKey
OVNZTTBAKVYWJE-RBUKOAKNSA-N
Compound name
(5S,6R)-3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.10632 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 182.0
[M+Na]+ 383.09554 195.3
[M+NH4]+ 378.14014 191.0
[M+K]+ 399.06948 185.7
[M-H]- 359.09904 186.6
[M+Na-2H]- 381.08099 187.5
[M]+ 360.10577 186.1
[M]- 360.10687 186.1
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.