CID 32062

(+-)-6-(2-dimethylaminoethyl)-6,11-dihydrodibenzo(b,e)thiepin-11-ol 5,5-dioxide hydrochloride

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CN(C)CCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O
InChI
InChI=1S/C18H21NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17-18,20H,11-12H2,1-2H3
InChIKey
DKQATDQETUTSSG-UHFFFAOYSA-N
Compound name
6-[2-(dimethylamino)ethyl]-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 171.3
[M+Na]+ 354.11342 182.1
[M+NH4]+ 349.15802 180.3
[M+K]+ 370.08736 173.1
[M-H]- 330.11692 174.3
[M+Na-2H]- 352.09887 177.6
[M]+ 331.12365 174.3
[M]- 331.12475 174.3
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.