CID 463645

N-[(3,4-dichlorophenyl)sulfonyl]-beta-alanine

Structural Information

Molecular Formula
C9H9Cl2NO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)NCCC(=O)O)Cl)Cl
InChI
InChI=1S/C9H9Cl2NO4S/c10-7-2-1-6(5-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKey
SKAZGDMMWSVTJW-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.96292 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.97020 155.6
[M+Na]+ 319.95214 164.6
[M-H]- 295.95564 158.3
[M+NH4]+ 314.99674 171.8
[M+K]+ 335.92608 159.0
[M+H-H2O]+ 279.96018 152.3
[M+HCOO]- 341.96112 163.7
[M+CH3COO]- 355.97677 195.1
[M+Na-2H]- 317.93759 158.2
[M]+ 296.96237 161.2
[M]- 296.96347 161.2
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.