CID 3088242

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

Structural Information

Molecular Formula

C₁₈H₁₉NO₂S

SMILES

CCOC(=O)CNC1C2=CC=CC=C2CSC3=CC=CC=C13

InChI

InChI=1S/C18H19NO2S/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18-19H,2,11-12H2,1H3

InChIKey

BFHQCNFUXBPLRU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.11365 Da
Monoisotopic Mass: 3.4
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]+	314.120926	170.7
[M+Na]+	336.102868	175.2
[M-H]-	312.106374	176.4
[M+NH4]+	331.147473	186.5
[M+K]+	352.076808	175.4
[M+H-H2O]+	296.110910	165.4
[M+HCOO]-	358.111851	185.6
[M+CH3COO]-	372.127501	180.6
[M+Na-2H]-	334.088316	174.6
[M]+	313.11310142	170.5
[M]-	313.11419858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.