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]+ 250.969476 144.2
[M+Na]+ 272.951418 153.5
[M-H]- 248.954924 146.9
[M+NH4]+ 267.996023 162.9
[M+K]+ 288.925358 148.1
[M+H-H2O]+ 232.959460 141.3
[M+HCOO]- 294.960401 151.2
[M+CH3COO]- 308.976051 188.1
[M+Na-2H]- 270.936866 144.4
[M]+ 249.96165142 149.0
[M]- 249.96274858 149.0
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.