CID 192308

On-579

Structural Information

Molecular Formula
C16H14ClF2NO5S2
SMILES
C1=CC(=CC=C1S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)O)F)Cl
InChI
InChI=1S/C16H14ClF2NO5S2/c17-10-1-3-12(4-2-10)27(23,24)20-5-6-26-11-7-13(18)16(14(19)8-11)25-9-15(21)22/h1-4,7-8,20H,5-6,9H2,(H,21,22)
InChIKey
FEYKNJZBWNIWJD-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

436.997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.00428 187.7
[M+Na]+ 459.98622 195.3
[M-H]- 435.98972 190.2
[M+NH4]+ 455.03082 197.5
[M+K]+ 475.96016 187.6
[M+H-H2O]+ 419.99426 179.5
[M+HCOO]- 481.99520 192.5
[M+CH3COO]- 496.01085 221.3
[M+Na-2H]- 457.97167 187.6
[M]+ 436.99645 193.1
[M]- 436.99755 193.1
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

patents stripe