CID 2535057

697229-51-9

Structural Information

Molecular Formula

C₁₁H₁₄FNO₄S

SMILES

CN(CCCC(=O)O)S(=O)(=O)C1=CC=C(C=C1)F

InChI

InChI=1S/C11H14FNO4S/c1-13(8-2-3-11(14)15)18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)

InChIKey

HUXSPZKUXFYJSS-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)sulfonyl-methylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.06274 Da
Monoisotopic Mass: 1.0
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]+	276.070016	157.0
[M+Na]+	298.051958	163.6
[M-H]-	274.055464	159.2
[M+NH4]+	293.096563	172.9
[M+K]+	314.025898	161.3
[M+H-H2O]+	258.060000	149.6
[M+HCOO]-	320.060941	173.2
[M+CH3COO]-	334.076591	197.6
[M+Na-2H]-	296.037406	158.9
[M]+	275.06219142	160.0
[M]-	275.06328858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.