CID 510771

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

Structural Information

Molecular Formula
C16H11ClN2O8S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H11ClN2O8S/c17-12-5-4-11(7-13(12)19(24)25)28(26,27)18-10-3-1-2-9(6-10)14(20)8-15(21)16(22)23/h1-7,18H,8H2,(H,22,23)
InChIKey
CNYSQJHXSVOWTG-UHFFFAOYSA-N
Compound name
4-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.99246 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.99974 185.8
[M+Na]+ 448.98168 189.9
[M-H]- 424.98518 191.1
[M+NH4]+ 444.02628 193.7
[M+K]+ 464.95562 182.0
[M+H-H2O]+ 408.98972 183.5
[M+HCOO]- 470.99066 197.5
[M+CH3COO]- 485.00631 213.5
[M+Na-2H]- 446.96713 189.5
[M]+ 425.99191 189.0
[M]- 425.99301 189.0
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.