CID 16794650

2-[(4-acetamidophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC(C(=O)O)SC1=CC=C(C=C1)NC(=O)C
InChI
InChI=1S/C11H13NO3S/c1-7(11(14)15)16-10-5-3-9(4-6-10)12-8(2)13/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKey
OLWFGPQNJWSRSA-UHFFFAOYSA-N
Compound name
2-(4-acetamidophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 152.3
[M+Na]+ 262.05083 157.9
[M-H]- 238.05433 154.5
[M+NH4]+ 257.09543 169.2
[M+K]+ 278.02477 155.3
[M+H-H2O]+ 222.05887 146.0
[M+HCOO]- 284.05981 168.2
[M+CH3COO]- 298.07546 190.9
[M+Na-2H]- 260.03628 152.2
[M]+ 239.06106 153.7
[M]- 239.06216 153.7
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.