CID 70644

Dithioterephthalic acid

Structural Information

Molecular Formula

C₈H₆O₂S₂

SMILES

C1=CC(=CC=C1C(=O)S)C(=O)S

InChI

InChI=1S/C8H6O2S2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H,9,11)(H,10,12)

InChIKey

ZMOOAVPSGXARRF-UHFFFAOYSA-N

Compound name

benzene-1,4-dicarbothioic S-acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 240
Patents: 197.98093 Da
Monoisotopic Mass: 3.0
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]+	198.98821	136.5
[M+Na]+	220.97015	145.0
[M-H]-	196.97365	140.5
[M+NH4]+	216.01475	156.3
[M+K]+	236.94409	141.5
[M+H-H2O]+	180.97819	131.0
[M+HCOO]-	242.97913	148.9
[M+CH3COO]-	256.99478	182.2
[M+Na-2H]-	218.95560	136.9
[M]+	197.98038	139.6
[M]-	197.98148	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe