CID 510732

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

Structural Information

Molecular Formula
C14H9Cl2NO6S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=C(SC(=C2)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H9Cl2NO6S2/c15-12-6-11(13(16)24-12)25(22,23)17-8-3-1-2-7(4-8)9(18)5-10(19)14(20)21/h1-4,6,17H,5H2,(H,20,21)
InChIKey
JUVUVWFNVHYPAP-UHFFFAOYSA-N
Compound name
4-[3-[(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

420.92484 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.93212 186.3
[M+Na]+ 443.91406 194.0
[M-H]- 419.91756 192.3
[M+NH4]+ 438.95866 198.9
[M+K]+ 459.88800 187.8
[M+H-H2O]+ 403.92210 183.0
[M+HCOO]- 465.92304 188.6
[M+CH3COO]- 479.93869 215.3
[M+Na-2H]- 441.89951 184.7
[M]+ 420.92429 193.9
[M]- 420.92539 193.9
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.