CID 14277017

118849-61-9

Structural Information

Molecular Formula

C₇H₅F₃O₂S

SMILES

C1=CC(=CC(=C1)S(=O)O)C(F)(F)F

InChI

InChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-3-6(4-5)13(11)12/h1-4H,(H,11,12)

InChIKey

BERBFBIGYCTRGE-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)benzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 209.99623 Da
Monoisotopic Mass: 2.5
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]+	211.00351	134.9
[M+Na]+	232.98545	144.1
[M-H]-	208.98895	133.9
[M+NH4]+	228.03005	153.5
[M+K]+	248.95939	140.7
[M+H-H2O]+	192.99349	127.4
[M+HCOO]-	254.99443	148.2
[M+CH3COO]-	269.01008	179.6
[M+Na-2H]-	230.97090	137.5
[M]+	209.99568	132.2
[M]-	209.99678	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe