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]+ 270.07945 160.0
[M+Na]+ 292.06139 164.4
[M-H]- 268.06489 160.4
[M+NH4]+ 287.10599 174.7
[M+K]+ 308.03533 161.3
[M+H-H2O]+ 252.06943 153.4
[M+HCOO]- 314.07037 174.2
[M+CH3COO]- 328.08602 193.7
[M+Na-2H]- 290.04684 159.1
[M]+ 269.07162 161.2
[M]- 269.07272 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.