CID 105330

66214-44-6

Structural Information

Molecular Formula

C₇H₅Cl₂NS₂

SMILES

CC1=CC(=CC2=C1N=S(S2)Cl)Cl

InChI

InChI=1S/C7H5Cl2NS2/c1-4-2-5(8)3-6-7(4)10-12(9)11-6/h2-3H,1H3

InChIKey

ZVMBSEFLTAJSHC-UHFFFAOYSA-N

Compound name

4,8-dichloro-2-methyl-7,8lambda4-dithia-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.92404 Da
Monoisotopic Mass: 5.1
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]+	237.93132	140.6
[M+Na]+	259.91326	154.4
[M-H]-	235.91676	144.9
[M+NH4]+	254.95786	163.0
[M+K]+	275.88720	148.3
[M+H-H2O]+	219.92130	138.0
[M+HCOO]-	281.92224	144.9
[M+CH3COO]-	295.93789	154.5
[M+Na-2H]-	257.89871	141.7
[M]+	236.92349	146.9
[M]-	236.92459	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.