CID 2759348

217959-85-8

Structural Information

Molecular Formula

C₆H₃F₃O₃S

SMILES

C1=C(SC(=C1O)C(=O)O)C(F)(F)F

InChI

InChI=1S/C6H3F3O3S/c7-6(8,9)3-1-2(10)4(13-3)5(11)12/h1,10H,(H,11,12)

InChIKey

VPXDRKKLIQLLJO-UHFFFAOYSA-N

Compound name

3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 211.9755 Da
Monoisotopic Mass: 2.6
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]+	212.98278	135.5
[M+Na]+	234.96472	145.3
[M-H]-	210.96822	133.5
[M+NH4]+	230.00932	155.3
[M+K]+	250.93866	142.2
[M+H-H2O]+	194.97276	129.0
[M+HCOO]-	256.97370	148.5
[M+CH3COO]-	270.98935	177.3
[M+Na-2H]-	232.95017	135.6
[M]+	211.97495	133.2
[M]-	211.97605	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe