CID 3047076

Brn 2130160

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S₃

SMILES

CN(C)C(=S)SSC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H11NO2S3/c1-11(2)10(14)16-15-8-6-4-3-5-7(8)9(12)13/h3-6H,1-2H3,(H,12,13)

InChIKey

ZBZPMTRBQYUUJE-UHFFFAOYSA-N

Compound name

2-(dimethylcarbamothioyldisulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.99518 Da
Monoisotopic Mass: 2.4
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]+	274.00246	155.9
[M+Na]+	295.98440	161.7
[M-H]-	271.98790	157.9
[M+NH4]+	291.02900	171.6
[M+K]+	311.95834	155.6
[M+H-H2O]+	255.99244	149.2
[M+HCOO]-	317.99338	160.8
[M+CH3COO]-	332.00903	197.7
[M+Na-2H]-	293.96985	154.4
[M]+	272.99463	157.1
[M]-	272.99573	157.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.