CID 146189931

2378554-12-0

Structural Information

Molecular Formula

C₈H₄ClF₃O₄S

SMILES

C1=C(C=C(C=C1S(=O)(=O)C(F)(F)F)Cl)C(=O)O

InChI

InChI=1S/C8H4ClF3O4S/c9-5-1-4(7(13)14)2-6(3-5)17(15,16)8(10,11)12/h1-3H,(H,13,14)

InChIKey

XIRNLBIOYCFJHO-UHFFFAOYSA-N

Compound name

3-chloro-5-(trifluoromethylsulfonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 287.94708 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]+	288.95436	147.1
[M+Na]+	310.93630	157.8
[M-H]-	286.93980	146.7
[M+NH4]+	305.98090	163.6
[M+K]+	326.91024	152.9
[M+H-H2O]+	270.94434	141.0
[M+HCOO]-	332.94528	155.0
[M+CH3COO]-	346.96093	190.5
[M+Na-2H]-	308.92175	150.0
[M]+	287.94653	148.2
[M]-	287.94763	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe