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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04930 155.4
[M+Na]+ 300.03124 162.6
[M-H]- 276.03474 156.1
[M+NH4]+ 295.07584 170.4
[M+K]+ 316.00518 159.9
[M+H-H2O]+ 260.03928 148.5
[M+HCOO]- 322.04022 170.0
[M+CH3COO]- 336.05587 195.1
[M+Na-2H]- 298.01669 156.0
[M]+ 277.04147 157.0
[M]- 277.04257 157.0
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.