CID 150965

2060-55-1

Structural Information

Molecular Formula

C₉H₆O₂S₂

SMILES

C1=CSC(=C1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C9H6O2S2/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)

InChIKey

PTNWHEHDBNNKEO-UHFFFAOYSA-N

Compound name

5-thiophen-2-ylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 122
Patents: 209.98093 Da
Monoisotopic Mass: 2.8
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]+	210.98821	143.9
[M+Na]+	232.97015	155.3
[M-H]-	208.97365	151.1
[M+NH4]+	228.01475	166.7
[M+K]+	248.94409	151.2
[M+H-H2O]+	192.97819	139.7
[M+HCOO]-	254.97913	160.5
[M+CH3COO]-	268.99478	158.3
[M+Na-2H]-	230.95560	143.0
[M]+	209.98038	148.2
[M]-	209.98148	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe