CID 65440

Nimidane

Structural Information

Molecular Formula

C₉H₈ClNS₂

SMILES

CC1=C(C=CC(=C1)Cl)N=C2SCS2

InChI

InChI=1S/C9H8ClNS2/c1-6-4-7(10)2-3-8(6)11-9-12-5-13-9/h2-4H,5H2,1H3

InChIKey

XYJUOQPINFXBEZ-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-methylphenyl)-1,3-dithietan-2-imine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 74
Patents: 228.97867 Da
Monoisotopic Mass: 4.6
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]+	229.985946	132.5
[M+Na]+	251.967888	139.8
[M-H]-	227.971394	139.9
[M+NH4]+	247.012493	146.1
[M+K]+	267.941828	137.4
[M+H-H2O]+	211.975930	121.0
[M+HCOO]-	273.976871	142.4
[M+CH3COO]-	287.992521	193.0
[M+Na-2H]-	249.953336	134.3
[M]+	228.97812142	143.4
[M]-	228.97921858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe