CID 5186707

327091-30-5

Structural Information

Molecular Formula

C₁₄H₁₂FNO₄S

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)F

InChI

InChI=1S/C14H12FNO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18)

InChIKey

IHBQWIIYCBTSFI-UHFFFAOYSA-N

Compound name

4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 309.04712 Da
Monoisotopic Mass: 2.4
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]+	310.054396	164.8
[M+Na]+	332.036338	173.2
[M-H]-	308.039844	169.5
[M+NH4]+	327.080943	178.9
[M+K]+	348.010278	168.4
[M+H-H2O]+	292.044380	156.9
[M+HCOO]-	354.045321	181.1
[M+CH3COO]-	368.060971	201.7
[M+Na-2H]-	330.021786	167.4
[M]+	309.04657142	166.0
[M]-	309.04766858	166.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.