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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.131476	174.1
[M+Na]+	354.113418	180.9
[M-H]-	330.116924	180.5
[M+NH4]+	349.158023	191.4
[M+K]+	370.087358	181.3
[M+H-H2O]+	314.121460	168.9
[M+HCOO]-	376.122401	188.9
[M+CH3COO]-	390.138051	212.1
[M+Na-2H]-	352.098866	178.0
[M]+	331.12365142	175.6
[M]-	331.12474858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.