CID 28777767

1189191-19-2

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CSCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C12H15NO4S/c1-18-7-11(15)13-10(12(16)17)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKey
WWCIZXHEXDWJEZ-JTQLQIEISA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylsulfanylacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.079446 160.0
[M+Na]+ 292.061388 164.4
[M-H]- 268.064894 160.4
[M+NH4]+ 287.105993 174.7
[M+K]+ 308.035328 161.3
[M+H-H2O]+ 252.069430 153.4
[M+HCOO]- 314.070371 174.2
[M+CH3COO]- 328.086021 193.7
[M+Na-2H]- 290.046836 159.1
[M]+ 269.07162142 161.2
[M]- 269.07271858 161.2
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.