CID 826585

33301-24-5

Structural Information

Molecular Formula

C₁₉H₂₁NO₂S

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C31

InChI

InChI=1S/C19H21NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

InChIKey

SDAOUNLJPTVJAJ-GZTJUZNOSA-N

Compound name

(3E)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.1293 Da
Monoisotopic Mass: 2.9
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	175.1
[M+Na]+	350.118518	181.8
[M-H]-	326.122024	182.5
[M+NH4]+	345.163123	193.0
[M+K]+	366.092458	181.1
[M+H-H2O]+	310.126560	169.6
[M+HCOO]-	372.127501	191.1
[M+CH3COO]-	386.143151	185.8
[M+Na-2H]-	348.103966	179.1
[M]+	327.12875142	176.1
[M]-	327.12984858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.