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
8
Annotation Hits

186
References

362
Patents

239.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 153.0
[M+Na]+ 262.05083 157.7
[M-H]- 238.05433 154.8
[M+NH4]+ 257.09543 169.5
[M+K]+ 278.02477 155.0
[M+H-H2O]+ 222.05887 146.4
[M+HCOO]- 284.05981 168.9
[M+CH3COO]- 298.07546 189.7
[M+Na-2H]- 260.03628 153.5
[M]+ 239.06106 154.0
[M]- 239.06216 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.