CID 70859

Dithiaden hydrochloride

Structural Information

Molecular Formula

C₁₇H₁₉NS₂

SMILES

CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2

InChI

InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3

InChIKey

ZLJLUTCIUOCIQM-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 70
Patents: 301.0959 Da
Monoisotopic Mass: 4.2
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]+	302.103176	171.9
[M+Na]+	324.085118	177.5
[M-H]-	300.088624	178.7
[M+NH4]+	319.129723	190.9
[M+K]+	340.059058	176.0
[M+H-H2O]+	284.093160	167.4
[M+HCOO]-	346.094101	183.2
[M+CH3COO]-	360.109751	182.2
[M+Na-2H]-	322.070566	171.7
[M]+	301.09535142	172.2
[M]-	301.09644858	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe