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 173.5
[M+Na]+ 356.08462 180.9
[M-H]- 332.08812 179.6
[M+NH4]+ 351.12922 190.2
[M+K]+ 372.05856 179.8
[M+H-H2O]+ 316.09266 168.9
[M+HCOO]- 378.09360 183.8
[M+CH3COO]- 392.10925 184.0
[M+Na-2H]- 354.07007 175.7
[M]+ 333.09485 175.5
[M]- 333.09595 175.5
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.