CID 500045

117309-49-6

Structural Information

Molecular Formula

C₁₄H₁₂FNO₄S

SMILES

C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C14H12FNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)

InChIKey

RDYJUVZFLCNBPH-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)sulfonylamino]-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 8
Patents: 309.04712 Da
Monoisotopic Mass: 2.3
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]+	310.05440	165.0
[M+Na]+	332.03634	171.3
[M-H]-	308.03984	169.0
[M+NH4]+	327.08094	178.4
[M+K]+	348.01028	167.1
[M+H-H2O]+	292.04438	156.8
[M+HCOO]-	354.04532	180.4
[M+CH3COO]-	368.06097	200.1
[M+Na-2H]-	330.02179	167.9
[M]+	309.04657	164.9
[M]-	309.04767	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe