CID 117443861

2173998-77-9

Structural Information

Molecular Formula
C10H12FNO5S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1F)CC(C(=O)O)N)O
InChI
InChI=1S/C10H12FNO5S/c1-18(16,17)9-7(13)3-2-5(8(9)11)4-6(12)10(14)15/h2-3,6,13H,4,12H2,1H3,(H,14,15)
InChIKey
XJILOIDRWKWJQU-UHFFFAOYSA-N
Compound name
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04202 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04930 155.1
[M+Na]+ 300.03124 162.5
[M-H]- 276.03474 154.6
[M+NH4]+ 295.07584 169.5
[M+K]+ 316.00518 159.1
[M+H-H2O]+ 260.03928 148.6
[M+HCOO]- 322.04022 168.0
[M+CH3COO]- 336.05587 194.2
[M+Na-2H]- 298.01669 154.5
[M]+ 277.04147 155.1
[M]- 277.04257 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.