CID 6098437

Ethyl 2-(6,11-dihydrodibenzo(b,e)thiepin-11-ylamino)propionate hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₁NO₂S

SMILES

CCOC(=O)[C@H](C)NC1C2=CC=CC=C2CSC3=CC=CC=C13

InChI

InChI=1S/C19H21NO2S/c1-3-22-19(21)13(2)20-18-15-9-5-4-8-14(15)12-23-17-11-7-6-10-16(17)18/h4-11,13,18,20H,3,12H2,1-2H3/t13-,18?/m0/s1

InChIKey

IKODOWAFSBINMR-FVRDMJKUSA-N

Compound name

ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.1293 Da
Monoisotopic Mass: 3.8
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]+	328.136576	174.6
[M+Na]+	350.118518	178.4
[M-H]-	326.122024	180.2
[M+NH4]+	345.163123	189.8
[M+K]+	366.092458	179.0
[M+H-H2O]+	310.126560	169.4
[M+HCOO]-	372.127501	188.2
[M+CH3COO]-	386.143151	184.1
[M+Na-2H]-	348.103966	177.1
[M]+	327.12875142	174.2
[M]-	327.12984858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.