CID 510770

4-[3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H10Cl2F3NO6S
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H10Cl2F3NO6S/c18-11-5-9(17(20,21)22)6-12(19)15(11)30(28,29)23-10-3-1-2-8(4-10)13(24)7-14(25)16(26)27/h1-6,23H,7H2,(H,26,27)
InChIKey
WQANXNRXOQGFSE-UHFFFAOYSA-N
Compound name
4-[3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.9558 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.96308 189.8
[M+Na]+ 505.94502 198.1
[M-H]- 481.94852 191.9
[M+NH4]+ 500.98962 198.2
[M+K]+ 521.91896 192.1
[M+H-H2O]+ 465.95306 182.7
[M+HCOO]- 527.95400 191.5
[M+CH3COO]- 541.96965 229.0
[M+Na-2H]- 503.93047 189.4
[M]+ 482.95525 194.1
[M]- 482.95635 194.1
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.