CID 103531

51741-78-7

Structural Information

Molecular Formula

C₁₁H₁₁NS₃

SMILES

CN1C2=CC=CC=C2SC1=CC(=S)SC

InChI

InChI=1S/C11H11NS3/c1-12-8-5-3-4-6-9(8)15-10(12)7-11(13)14-2/h3-7H,1-2H3

InChIKey

NUJLHAURLLYKRL-UHFFFAOYSA-N

Compound name

methyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanedithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.00536 Da
Monoisotopic Mass: 3.5
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]+	254.01264	151.1
[M+Na]+	275.99458	161.3
[M-H]-	251.99808	153.7
[M+NH4]+	271.03918	170.9
[M+K]+	291.96852	154.4
[M+H-H2O]+	236.00262	146.6
[M+HCOO]-	298.00356	155.8
[M+CH3COO]-	312.01921	162.5
[M+Na-2H]-	273.98003	149.4
[M]+	253.00481	152.4
[M]-	253.00591	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe