CID 2783043

244126-64-5

Structural Information

Molecular Formula

C₁₀H₅F₃O₂S

SMILES

C1=CC2=C(C=C1C(F)(F)F)C=C(S2)C(=O)O

InChI

InChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)

InChIKey

ROIKYRUNAMGSHG-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 329
Patents: 245.99623 Da
Monoisotopic Mass: 3.7
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]+	247.00351	145.0
[M+Na]+	268.98545	156.6
[M-H]-	244.98895	145.7
[M+NH4]+	264.03005	165.6
[M+K]+	284.95939	152.1
[M+H-H2O]+	228.99349	138.3
[M+HCOO]-	290.99443	159.7
[M+CH3COO]-	305.01008	186.9
[M+Na-2H]-	266.97090	147.7
[M]+	245.99568	145.5
[M]-	245.99678	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe