CID 82202

Thiophene-3-thiol

Structural Information

Molecular Formula

C₄H₄S₂

SMILES

C1=CSC=C1S

InChI

InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H

InChIKey

VSGXHZUTTFLSBC-UHFFFAOYSA-N

Compound name

thiophene-3-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 514
Patents: 115.97544 Da
Monoisotopic Mass: 2.1
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]+	116.98272	117.0
[M+Na]+	138.96466	127.5
[M-H]-	114.96816	121.6
[M+NH4]+	134.00926	142.4
[M+K]+	154.93860	125.1
[M+H-H2O]+	98.972700	112.7
[M+HCOO]-	160.97364	132.8
[M+CH3COO]-	174.98929	165.9
[M+Na-2H]-	136.95011	119.1
[M]+	115.97489	119.1
[M]-	115.97599	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe