CID 154699775

Ns00117510

Structural Information

Molecular Formula
C16H13Cl2NO8S
SMILES
C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)OS(=O)(=O)O)CC(=O)OCC(=O)O)Cl
InChI
InChI=1S/C16H13Cl2NO8S/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(27-28(23,24)25)6-9(13)7-15(22)26-8-14(20)21/h1-6,19H,7-8H2,(H,20,21)(H,23,24,25)
InChIKey
LUTJZJPNYASPOY-UHFFFAOYSA-N
Compound name
2-[2-[2-(2,6-dichloroanilino)-5-sulfooxyphenyl]acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.9739 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.98118 193.9
[M+Na]+ 471.96312 204.1
[M+NH4]+ 467.00772 197.3
[M+K]+ 487.93706 199.1
[M-H]- 447.96662 193.3
[M+Na-2H]- 469.94857 197.6
[M]+ 448.97335 195.8
[M]- 448.97445 195.8
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.