CID 166157779

2913243-96-4

Structural Information

Molecular Formula

C₁₀H₁₂FNO₅S

SMILES

COC1=C(C=C(C=C1)CC(C(=O)O)N)S(=O)(=O)F

InChI

InChI=1S/C10H12FNO5S/c1-17-8-3-2-6(4-7(12)10(13)14)5-9(8)18(11,15)16/h2-3,5,7H,4,12H2,1H3,(H,13,14)

InChIKey

DXESRINCPVXQAE-UHFFFAOYSA-N

Compound name

2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.04202 Da
Monoisotopic Mass: -1.7
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]+	278.049296	155.4
[M+Na]+	300.031238	162.6
[M-H]-	276.034744	156.1
[M+NH4]+	295.075843	170.4
[M+K]+	316.005178	159.9
[M+H-H2O]+	260.039280	148.5
[M+HCOO]-	322.040221	170.0
[M+CH3COO]-	336.055871	195.1
[M+Na-2H]-	298.016686	156.0
[M]+	277.04147142	157.0
[M]-	277.04256858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.