CID 6611193

864233-50-1

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 150.5
[M+Na]+ 304.94125 160.6
[M-H]- 280.94475 153.5
[M+NH4]+ 299.98585 167.8
[M+K]+ 320.91519 155.0
[M+H-H2O]+ 264.94929 147.7
[M+HCOO]- 326.95023 157.8
[M+CH3COO]- 340.96588 190.1
[M+Na-2H]- 302.92670 152.8
[M]+ 281.95148 156.9
[M]- 281.95258 156.9
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.