CID 510760

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

Structural Information

Molecular Formula
C14H8BrCl2NO6S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=C(SC(=C2Br)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H8BrCl2NO6S2/c15-10-11(13(17)25-12(10)16)26(23,24)18-7-3-1-2-6(4-7)8(19)5-9(20)14(21)22/h1-4,18H,5H2,(H,21,22)
InChIKey
AVMGAUULLVFMHQ-UHFFFAOYSA-N
Compound name
4-[3-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.83536 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.84264 179.0
[M+Na]+ 521.82458 191.0
[M-H]- 497.82808 187.6
[M+NH4]+ 516.86918 193.0
[M+K]+ 537.79852 176.2
[M+H-H2O]+ 481.83262 181.3
[M+HCOO]- 543.83356 180.2
[M+CH3COO]- 557.84921 223.8
[M+Na-2H]- 519.81003 180.0
[M]+ 498.83481 204.4
[M]- 498.83591 204.4
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.