CID 510748

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

Structural Information

Molecular Formula
C17H11ClF3NO6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H11ClF3NO6S/c18-12-7-10(17(19,20)21)4-5-15(12)29(27,28)22-11-3-1-2-9(6-11)13(23)8-14(24)16(25)26/h1-7,22H,8H2,(H,25,26)
InChIKey
NUYLPCAOKXKFEB-UHFFFAOYSA-N
Compound name
4-[3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.99478 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.00206 188.2
[M+Na]+ 471.98400 195.5
[M-H]- 447.98750 190.1
[M+NH4]+ 467.02860 196.9
[M+K]+ 487.95794 190.1
[M+H-H2O]+ 431.99204 179.6
[M+HCOO]- 493.99298 194.4
[M+CH3COO]- 508.00863 223.9
[M+Na-2H]- 469.96945 188.5
[M]+ 448.99423 190.5
[M]- 448.99533 190.5
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.