CID 3000622

Nsc131872

Structural Information

Molecular Formula

C₈H₉NO₂S₃

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=S)S

InChI

InChI=1S/C8H9NO2S3/c1-6-2-4-7(5-3-6)14(10,11)9-8(12)13/h2-5H,1H3,(H2,9,12,13)

InChIKey

SZIJCAQOUZBADT-UHFFFAOYSA-N

Compound name

(4-methylphenyl)sulfonylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.97954 Da
Monoisotopic Mass: 2.3
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]+	247.98682	150.5
[M+Na]+	269.96876	158.3
[M-H]-	245.97226	153.0
[M+NH4]+	265.01336	167.4
[M+K]+	285.94270	151.4
[M+H-H2O]+	229.97680	144.3
[M+HCOO]-	291.97774	157.0
[M+CH3COO]-	305.99339	190.6
[M+Na-2H]-	267.95421	151.9
[M]+	246.97899	150.9
[M]-	246.98009	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe