CID 16772683

2-[(2,5-dichlorophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O2S
SMILES
CC(C(=O)O)SC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey
CHESPMUHLLVPAV-UHFFFAOYSA-N
Compound name
2-(2,5-dichlorophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.9622 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.96948 150.0
[M+Na]+ 272.95142 163.1
[M+NH4]+ 267.99602 158.7
[M+K]+ 288.92536 154.8
[M-H]- 248.95492 151.3
[M+Na-2H]- 270.93687 155.1
[M]+ 249.96165 153.3
[M]- 249.96275 153.3
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.