CID 827351

138970-96-4

Structural Information

Molecular Formula

C₂₀H₂₁NO₂S

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2SCC3=C1C=C(C=C3)C(=O)O

InChI

InChI=1S/C20H21NO2S/c1-21(2)11-5-7-16-17-6-3-4-8-19(17)24-13-15-10-9-14(20(22)23)12-18(15)16/h3-4,6-10,12H,5,11,13H2,1-2H3,(H,22,23)/b16-7+

InChIKey

JUYBPRHLVVRDCG-FRKPEAEDSA-N

Compound name

(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.1293 Da
Monoisotopic Mass: 1.7
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]+	340.136576	178.2
[M+Na]+	362.118518	182.6
[M-H]-	338.122024	184.0
[M+NH4]+	357.163123	193.1
[M+K]+	378.092458	182.6
[M+H-H2O]+	322.126560	173.0
[M+HCOO]-	384.127501	191.5
[M+CH3COO]-	398.143151	215.0
[M+Na-2H]-	360.103966	179.6
[M]+	339.12875142	177.8
[M]-	339.12984858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.