CID 162396558

Dtxsid001033573

Structural Information

Molecular Formula
C15H11Cl3F9NO7S
SMILES
C1=C(C=C(C(=C1OC(C(F)Cl)(F)F)OC(C(F)Cl)(F)F)OC(C(F)Cl)(F)F)C(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C15H11Cl3F9NO7S/c16-10(19)13(22,23)33-6-3-5(9(29)28-1-2-36(30,31)32)4-7(34-14(24,25)11(17)20)8(6)35-15(26,27)12(18)21/h3-4,10-12H,1-2H2,(H,28,29)(H,30,31,32)
InChIKey
XKZAHIFZEBJMOS-UHFFFAOYSA-N
Compound name
2-[[3,4,5-tris(2-chloro-1,1,2-trifluoroethoxy)benzoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

624.9178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.92508 192.6
[M+Na]+ 647.90702 199.1
[M-H]- 623.91052 184.3
[M+NH4]+ 642.95162 205.9
[M+K]+ 663.88096 194.6
[M+H-H2O]+ 607.91506 183.6
[M+HCOO]- 669.91600 206.5
[M+CH3COO]- 683.93165 249.2
[M+Na-2H]- 645.89247 192.0
[M]+ 624.91725 192.3
[M]- 624.91835 192.3
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.