CID 44129

Cis-10,11-dihydro-8-chloro-11-(2-(dimethylamino)ethyl)dibenzo(b,f)thiepin-10-ol hydrochloride

Structural Information

Molecular Formula
C18H20ClNOS
SMILES
CN(C)CC[C@@H]1[C@@H](C2=C(C=CC(=C2)Cl)SC3=CC=CC=C13)O
InChI
InChI=1S/C18H20ClNOS/c1-20(2)10-9-14-13-5-3-4-6-16(13)22-17-8-7-12(19)11-15(17)18(14)21/h3-8,11,14,18,21H,9-10H2,1-2H3/t14-,18-/m0/s1
InChIKey
UHTZSCANSFFCPC-KSSFIOAISA-N
Compound name
(5S,6S)-3-chloro-6-[2-(dimethylamino)ethyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0954 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10268 172.2
[M+Na]+ 356.08462 184.5
[M+NH4]+ 351.12922 181.7
[M+K]+ 372.05856 175.4
[M-H]- 332.08812 176.7
[M+Na-2H]- 354.07007 178.0
[M]+ 333.09485 176.2
[M]- 333.09595 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.