CID 171658

65530-83-8

Structural Information

Molecular Formula

C₆H₉F₃O₂S

SMILES

C(CSCCC(F)(F)F)C(=O)O

InChI

InChI=1S/C6H9F3O2S/c7-6(8,9)2-4-12-3-1-5(10)11/h1-4H2,(H,10,11)

InChIKey

KGAUNOUXSXJJRZ-UHFFFAOYSA-N

Compound name

3-(3,3,3-trifluoropropylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 245
Patents: 202.02754 Da
Monoisotopic Mass: 1.8
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]+	203.03482	137.4
[M+Na]+	225.01676	144.4
[M-H]-	201.02026	132.3
[M+NH4]+	220.06136	156.1
[M+K]+	240.99070	142.1
[M+H-H2O]+	185.02480	130.2
[M+HCOO]-	247.02574	149.1
[M+CH3COO]-	261.04139	180.1
[M+Na-2H]-	223.00221	138.3
[M]+	202.02699	136.1
[M]-	202.02809	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe