CID 758947

101861-40-9

Structural Information

Molecular Formula

C₇H₈O₂S₂

SMILES

CCSC1=CC=C(S1)C(=O)O

InChI

InChI=1S/C7H8O2S2/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)

InChIKey

JELCXTWBBLAQMG-UHFFFAOYSA-N

Compound name

5-ethylsulfanylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.99657 Da
Monoisotopic Mass: 2.7
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]+	189.00385	137.3
[M+Na]+	210.98579	146.2
[M-H]-	186.98929	140.1
[M+NH4]+	206.03039	158.9
[M+K]+	226.95973	142.7
[M+H-H2O]+	170.99383	132.7
[M+HCOO]-	232.99477	150.2
[M+CH3COO]-	247.01042	176.7
[M+Na-2H]-	208.97124	136.3
[M]+	187.99602	140.4
[M]-	187.99712	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.