CID 21805261

1263377-91-8

Structural Information

Molecular Formula

C₃H₅F₃O₂S

SMILES

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

InChI

InChI=1S/C3H5F3O2S/c4-3(5,6)1-2-9(7)8/h1-2H2,(H,7,8)

InChIKey

CAUNLBYPRJGGGJ-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropane-1-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 161.99623 Da
Monoisotopic Mass: 0.9
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]+	163.00351	124.1
[M+Na]+	184.98545	132.4
[M-H]-	160.98895	119.6
[M+NH4]+	180.03005	144.5
[M+K]+	200.95939	130.8
[M+H-H2O]+	144.99349	117.5
[M+HCOO]-	206.99443	136.8
[M+CH3COO]-	221.01008	171.2
[M+Na-2H]-	182.97090	126.5
[M]+	161.99568	121.7
[M]-	161.99678	121.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe