CID 10176891

(s)-2-acetylthio-3-phenylpropanoic acid

Structural Information

Molecular Formula
C11H12O3S
SMILES
CC(=O)S[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
UOVSNFYJYANSNI-JTQLQIEISA-N
Compound name
(2S)-2-acetylsulfanyl-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

173
Patents

224.05072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 148.9
[M+Na]+ 247.03994 154.6
[M-H]- 223.04344 150.9
[M+NH4]+ 242.08454 166.5
[M+K]+ 263.01388 152.1
[M+H-H2O]+ 207.04798 142.9
[M+HCOO]- 269.04892 163.9
[M+CH3COO]- 283.06457 184.8
[M+Na-2H]- 245.02539 148.9
[M]+ 224.05017 150.7
[M]- 224.05127 150.7
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.