CID 4577606

22887-74-7

Structural Information

Molecular Formula

C₁₁H₁₄S₂

SMILES

C1CSCC2=CC=CC=C2CSC1

InChI

InChI=1S/C11H14S2/c1-2-5-11-9-13-7-3-6-12-8-10(11)4-1/h1-2,4-5H,3,6-9H2

InChIKey

DMFMYCCQCSQPRQ-UHFFFAOYSA-N

Compound name

3,4,5,7-tetrahydro-1H-2,6-benzodithionine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 210.0537 Da
Monoisotopic Mass: 2.9
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]+	211.06098	186.6
[M+Na]+	233.04292	187.4
[M-H]-	209.04642	186.2
[M+NH4]+	228.08752	186.4
[M+K]+	249.01686	186.1
[M+H-H2O]+	193.05096	178.0
[M+HCOO]-	255.05190	187.3
[M+CH3COO]-	269.06755	188.1
[M+Na-2H]-	231.02837	189.4
[M]+	210.05315	186.7
[M]-	210.05425	186.7

Literature stripe

literature stripe

Patent stripe

patents stripe