CID 12809749

29271-33-8

Structural Information

Molecular Formula

C₄H₅F₃O₂S

SMILES

C(CSC(F)(F)F)C(=O)O

InChI

InChI=1S/C4H5F3O2S/c5-4(6,7)10-2-1-3(8)9/h1-2H2,(H,8,9)

InChIKey

OOVGGQBKEHHKGB-UHFFFAOYSA-N

Compound name

3-(trifluoromethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 173.99623 Da
Monoisotopic Mass: 1.6
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]+	175.00351	128.3
[M+Na]+	196.98545	136.2
[M-H]-	172.98895	123.6
[M+NH4]+	192.03005	148.1
[M+K]+	212.95939	134.3
[M+H-H2O]+	156.99349	121.5
[M+HCOO]-	218.99443	140.7
[M+CH3COO]-	233.01008	174.1
[M+Na-2H]-	194.97090	130.2
[M]+	173.99568	126.2
[M]-	173.99678	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe