CID 3083635

Ditophal

Structural Information

Molecular Formula

C₁₂H₁₄O₂S₂

SMILES

CCSC(=O)C1=CC(=CC=C1)C(=O)SCC

InChI

InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

InChIKey

DWGXUDUOJPYAOR-UHFFFAOYSA-N

Compound name

1-S,3-S-diethyl benzene-1,3-dicarbothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 140
Patents: 254.04352 Da
Monoisotopic Mass: 3.4
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]+	255.050796	154.2
[M+Na]+	277.032738	161.1
[M-H]-	253.036244	157.5
[M+NH4]+	272.077343	171.9
[M+K]+	293.006678	156.7
[M+H-H2O]+	237.040780	148.0
[M+HCOO]-	299.041721	165.3
[M+CH3COO]-	313.057371	192.6
[M+Na-2H]-	275.018186	152.7
[M]+	254.04297142	158.5
[M]-	254.04406858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe