CID 21544516

53985-43-6

Structural Information

Molecular Formula

C₉H₇F₃O₄S

SMILES

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

InChI

InChI=1S/C9H7F3O4S/c1-17(15,16)7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)

InChIKey

NXGFECHNVOBBHS-UHFFFAOYSA-N

Compound name

3-methylsulfonyl-5-(trifluoromethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 268.0017 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]+	269.00898	148.1
[M+Na]+	290.99092	157.7
[M-H]-	266.99442	147.3
[M+NH4]+	286.03552	164.4
[M+K]+	306.96486	154.4
[M+H-H2O]+	250.99896	140.7
[M+HCOO]-	312.99990	160.0
[M+CH3COO]-	327.01555	189.7
[M+Na-2H]-	288.97637	150.6
[M]+	268.00115	147.4
[M]-	268.00225	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe