CID 132091077

2143554-23-6

Structural Information

Molecular Formula

C₆H₄F₂O₂S

SMILES

C1=C(SC=C1C(F)F)C(=O)O

InChI

InChI=1S/C6H4F2O2S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2,5H,(H,9,10)

InChIKey

YEMALJIZOAQDHT-UHFFFAOYSA-N

Compound name

4-(difluoromethyl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 177.99 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]+	178.99728	130.4
[M+Na]+	200.97922	139.3
[M-H]-	176.98272	130.8
[M+NH4]+	196.02382	152.0
[M+K]+	216.95316	137.1
[M+H-H2O]+	160.98726	124.0
[M+HCOO]-	222.98820	146.3
[M+CH3COO]-	237.00385	175.0
[M+Na-2H]-	198.96467	129.9
[M]+	177.98945	129.4
[M]-	177.99055	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe