CID 57425798

1409839-17-3

Structural Information

Molecular Formula

C₅H₇F₃O₄S

SMILES

C(CS(=O)(=O)CC(=O)O)C(F)(F)F

InChI

InChI=1S/C5H7F3O4S/c6-5(7,8)1-2-13(11,12)3-4(9)10/h1-3H2,(H,9,10)

InChIKey

YCUDMGCIPAJPAG-UHFFFAOYSA-N

Compound name

2-(3,3,3-trifluoropropylsulfonyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 220.00171 Da
Monoisotopic Mass: 0.7
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]+	221.00899	137.5
[M+Na]+	242.99093	145.6
[M-H]-	218.99443	132.8
[M+NH4]+	238.03553	155.3
[M+K]+	258.96487	143.6
[M+H-H2O]+	202.99897	130.8
[M+HCOO]-	264.99991	148.9
[M+CH3COO]-	279.01556	179.8
[M+Na-2H]-	240.97638	140.3
[M]+	220.00116	136.8
[M]-	220.00226	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe