CID 510737

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

Structural Information

Molecular Formula
C14H11NO6S2
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CS2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H11NO6S2/c16-11(8-12(17)14(18)19)9-3-1-4-10(7-9)15-23(20,21)13-5-2-6-22-13/h1-7,15H,8H2,(H,18,19)
InChIKey
HNRUHNQXNKXMKK-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-(thiophen-2-ylsulfonylamino)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.00278 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01006 179.3
[M+Na]+ 375.99200 184.8
[M-H]- 351.99550 184.2
[M+NH4]+ 371.03660 192.4
[M+K]+ 391.96594 180.5
[M+H-H2O]+ 336.00004 172.9
[M+HCOO]- 398.00098 190.4
[M+CH3COO]- 412.01663 205.3
[M+Na-2H]- 373.97745 179.0
[M]+ 353.00223 182.7
[M]- 353.00333 182.7
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.