CID 131483428

1184173-04-3

Structural Information

Molecular Formula
C9H10FNO4S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)S(=O)(=O)F
InChI
InChI=1S/C9H10FNO4S/c10-16(14,15)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
NHFCTBKHLPTEEO-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-fluorosulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03146 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03874 148.7
[M+Na]+ 270.02068 155.7
[M-H]- 246.02418 149.2
[M+NH4]+ 265.06528 164.7
[M+K]+ 285.99462 152.6
[M+H-H2O]+ 230.02872 141.9
[M+HCOO]- 292.02966 163.4
[M+CH3COO]- 306.04531 188.6
[M+Na-2H]- 268.00613 150.0
[M]+ 247.03091 148.1
[M]- 247.03201 148.1
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.