CID 510764

4-[3-(3-chloropropylsulfonylamino)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C13H14ClNO6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)CCCCl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H14ClNO6S/c14-5-2-6-22(20,21)15-10-4-1-3-9(7-10)11(16)8-12(17)13(18)19/h1,3-4,7,15H,2,5-6,8H2,(H,18,19)
InChIKey
YXNZFPRDTATVAA-UHFFFAOYSA-N
Compound name
4-[3-(3-chloropropylsulfonylamino)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.02304 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03032 171.1
[M+Na]+ 370.01226 176.8
[M-H]- 346.01576 173.2
[M+NH4]+ 365.05686 183.9
[M+K]+ 385.98620 172.6
[M+H-H2O]+ 330.02030 165.7
[M+HCOO]- 392.02124 181.7
[M+CH3COO]- 406.03689 205.8
[M+Na-2H]- 367.99771 171.7
[M]+ 347.02249 177.1
[M]- 347.02359 177.1
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.