CID 95526

2-acetamido-3-phenylsulfanylpropanoic acid

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
InChIKey
CICOZWHZVMOPJS-UHFFFAOYSA-N
Compound name
2-acetamido-3-phenylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

186
References

372
Patents

239.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 153.0
[M+Na]+ 262.050828 157.7
[M-H]- 238.054334 154.8
[M+NH4]+ 257.095433 169.5
[M+K]+ 278.024768 155.0
[M+H-H2O]+ 222.058870 146.4
[M+HCOO]- 284.059811 168.9
[M+CH3COO]- 298.075461 189.7
[M+Na-2H]- 260.036276 153.5
[M]+ 239.06106142 154.0
[M]- 239.06215858 154.0
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.