CID 774825

(2s)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanoic acid

Structural Information

Molecular Formula
C10H13NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
SBKRCXFSPMKXAU-VIFPVBQESA-N
Compound name
(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

259.05145 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.058726 153.7
[M+Na]+ 282.040668 159.5
[M-H]- 258.044174 154.5
[M+NH4]+ 277.085273 168.7
[M+K]+ 298.014608 156.7
[M+H-H2O]+ 242.048710 147.7
[M+HCOO]- 304.049651 168.4
[M+CH3COO]- 318.065301 189.3
[M+Na-2H]- 280.026116 155.9
[M]+ 259.05090142 155.1
[M]- 259.05199858 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

literature stripe

Patent stripe

patents stripe