CID 12000281

(z)-2-hydroxy-4-oxo-4-[3-[(2,4,5-trichlorophenyl)sulfonylamino]phenyl]but-2-enoic acid

Structural Information

Molecular Formula
C16H10Cl3NO6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C16H10Cl3NO6S/c17-10-5-12(19)15(6-11(10)18)27(25,26)20-9-3-1-2-8(4-9)13(21)7-14(22)16(23)24/h1-7,20-21H,(H,23,24)/b13-7-
InChIKey
DDXRIGHXEPPAAI-QPEQYQDCSA-N
Compound name
(Z)-4-hydroxy-2-oxo-4-[3-[(2,4,5-trichlorophenyl)sulfonylamino]phenyl]but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.92944 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.93672 183.9
[M+Na]+ 471.91866 191.7
[M-H]- 447.92216 187.9
[M+NH4]+ 466.96326 193.4
[M+K]+ 487.89260 185.4
[M+H-H2O]+ 431.92670 180.9
[M+HCOO]- 493.92764 184.0
[M+CH3COO]- 507.94329 220.4
[M+Na-2H]- 469.90411 182.9
[M]+ 448.92889 189.9
[M]- 448.92999 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.