CID 105471915

1,1-dioxo-3-(trifluoromethyl)-1lambda6-thietane-3-carboxylic acid

Structural Information

Molecular Formula

C₅H₅F₃O₄S

SMILES

C1C(CS1(=O)=O)(C(=O)O)C(F)(F)F

InChI

InChI=1S/C5H5F3O4S/c6-5(7,8)4(3(9)10)1-13(11,12)2-4/h1-2H2,(H,9,10)

InChIKey

GWWUBGGNYZNFTE-UHFFFAOYSA-N

Compound name

1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.98607 Da
Monoisotopic Mass: -0.2
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]+	218.993346	135.6
[M+Na]+	240.975288	142.7
[M-H]-	216.978794	134.3
[M+NH4]+	236.019893	150.5
[M+K]+	256.949228	144.0
[M+H-H2O]+	200.983330	125.8
[M+HCOO]-	262.984271	146.4
[M+CH3COO]-	276.999921	181.5
[M+Na-2H]-	238.960736	139.3
[M]+	217.98552142	142.3
[M]-	217.98661858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.