CID 2774749

40279-96-7

Structural Information

Molecular Formula

C₁₅H₁₄FNO₄S

SMILES

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

InChI

InChI=1S/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)

InChIKey

JRSXZZNEKZTTJP-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 323.06274 Da
Monoisotopic Mass: 2.6
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]+	324.070016	169.4
[M+Na]+	346.051958	175.3
[M-H]-	322.055464	173.2
[M+NH4]+	341.096563	182.2
[M+K]+	362.025898	170.8
[M+H-H2O]+	306.060000	161.1
[M+HCOO]-	368.060941	184.5
[M+CH3COO]-	382.076591	203.1
[M+Na-2H]-	344.037406	171.9
[M]+	323.06219142	169.6
[M]-	323.06328858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe