CID 359749

Nsc621194

Structural Information

Molecular Formula

C₇H₅ClNS₂

SMILES

CC1=C(C=CC2=[S+]SN=C12)Cl

InChI

InChI=1S/C7H5ClNS2/c1-4-5(8)2-3-6-7(4)9-11-10-6/h2-3H,1H3/q+1

InChIKey

BVVRNALVGRIERX-UHFFFAOYSA-N

Compound name

5-chloro-4-methyl-1,2,3-benzodithiazol-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.9552 Da
Monoisotopic Mass: None
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]+	202.96248	130.8
[M+Na]+	224.94442	144.5
[M-H]-	200.94792	135.9
[M+NH4]+	219.98902	153.7
[M+K]+	240.91836	134.0
[M+H-H2O]+	184.95246	129.9
[M+HCOO]-	246.95340	141.4
[M+CH3COO]-	260.96905	173.9
[M+Na-2H]-	222.92987	136.4
[M]+	201.95465	135.8
[M]-	201.95575	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.