CID 2759855

157162-16-8

Structural Information

Molecular Formula

C₇H₅F₃O₃S

SMILES

COC(=O)C1=C(C=C(S1)C(F)(F)F)O

InChI

InChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3

InChIKey

FUICUPYQNGFYSP-UHFFFAOYSA-N

Compound name

methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 225.99115 Da
Monoisotopic Mass: 2.9
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]+	226.99843	151.5
[M+Na]+	248.98037	157.9
[M+NH4]+	244.02497	156.3
[M+K]+	264.95431	154.6
[M-H]-	224.98387	146.5
[M+Na-2H]-	246.96582	152.0
[M]+	225.99060	151.0
[M]-	225.99170	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe