CID 6611193

3-[(2,5-dichlorophenyl)sulfonyl]propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O4S
SMILES
C1=CC(=C(C=C1Cl)S(=O)(=O)CCC(=O)O)Cl
InChI
InChI=1S/C9H8Cl2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
UPRCODWHIATPJS-UHFFFAOYSA-N
Compound name
3-(2,5-dichlorophenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.95203 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95931 157.3
[M+Na]+ 304.94125 169.4
[M+NH4]+ 299.98585 164.1
[M+K]+ 320.91519 162.3
[M-H]- 280.94475 156.6
[M+Na-2H]- 302.92670 161.4
[M]+ 281.95148 159.7
[M]- 281.95258 159.7
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.