CID 510738

4-[3-[(5-chloro-2-thienyl)sulfonylamino]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C14H10ClNO6S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(S2)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H10ClNO6S2/c15-12-4-5-13(23-12)24(21,22)16-9-3-1-2-8(6-9)10(17)7-11(18)14(19)20/h1-6,16H,7H2,(H,19,20)
InChIKey
NUQPHOCSQHBJFE-UHFFFAOYSA-N
Compound name
4-[3-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.9638 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.97108 183.2
[M+Na]+ 409.95302 190.0
[M-H]- 385.95652 188.9
[M+NH4]+ 404.99762 196.2
[M+K]+ 425.92696 184.5
[M+H-H2O]+ 369.96106 178.3
[M+HCOO]- 431.96200 190.1
[M+CH3COO]- 445.97765 210.0
[M+Na-2H]- 407.93847 182.3
[M]+ 386.96325 189.2
[M]- 386.96435 189.2
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.