CID 118561836

2227199-79-1

Structural Information

Molecular Formula
C9H10FNO5S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)F
InChI
InChI=1S/C9H10FNO5S/c10-17(14,15)16-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
IVWVAUUBEKCCJQ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

263.02637 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.03365 151.5
[M+Na]+ 286.01559 158.3
[M-H]- 262.01909 152.0
[M+NH4]+ 281.06019 166.8
[M+K]+ 301.98953 155.8
[M+H-H2O]+ 246.02363 144.5
[M+HCOO]- 308.02457 166.4
[M+CH3COO]- 322.04022 190.8
[M+Na-2H]- 284.00104 153.2
[M]+ 263.02582 152.3
[M]- 263.02692 152.3
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

patents stripe