CID 510772

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

Structural Information

Molecular Formula
C16H12N2O8S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12N2O8S/c19-14(9-15(20)16(21)22)10-3-1-4-11(7-10)17-27(25,26)13-6-2-5-12(8-13)18(23)24/h1-8,17H,9H2,(H,21,22)
InChIKey
AMANSSTZMGAOBT-UHFFFAOYSA-N
Compound name
4-[3-[(3-nitrophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.03143 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03871 181.2
[M+Na]+ 415.02065 184.1
[M-H]- 391.02415 186.0
[M+NH4]+ 410.06525 189.2
[M+K]+ 430.99459 177.2
[M+H-H2O]+ 375.02869 177.2
[M+HCOO]- 437.02963 197.2
[M+CH3COO]- 451.04528 208.7
[M+Na-2H]- 413.00610 185.6
[M]+ 392.03088 181.5
[M]- 392.03198 181.5
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.