CID 510765

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

Structural Information

Molecular Formula
C22H13Cl3N2O9S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=C3)[N+](=O)[O-])Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H13Cl3N2O9S/c23-15-7-13(27(32)33)4-5-20(15)36-21-16(24)8-14(9-17(21)25)37(34,35)26-12-3-1-2-11(6-12)18(28)10-19(29)22(30)31/h1-9,26H,10H2,(H,30,31)
InChIKey
NNHFDQCTDUJEKL-UHFFFAOYSA-N
Compound name
4-[3-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.94073 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.94801 215.6
[M+Na]+ 608.92995 219.1
[M-H]- 584.93345 222.7
[M+NH4]+ 603.97455 218.1
[M+K]+ 624.90389 211.9
[M+H-H2O]+ 568.93799 214.2
[M+HCOO]- 630.93893 217.1
[M+CH3COO]- 644.95458 240.8
[M+Na-2H]- 606.91540 217.0
[M]+ 585.94018 223.4
[M]- 585.94128 223.4
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.