CID 154700133

Ns00117842

Structural Information

Molecular Formula
C16H13Cl2NO8S
SMILES
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=C(C=C2Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25)
InChIKey
ZAQMXKOBGNZADV-UHFFFAOYSA-N
Compound name
2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.9739 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.98118 186.6
[M+Na]+ 471.96312 193.9
[M-H]- 447.96662 191.3
[M+NH4]+ 467.00772 195.7
[M+K]+ 487.93706 189.5
[M+H-H2O]+ 431.97116 181.7
[M+HCOO]- 493.97210 192.9
[M+CH3COO]- 507.98775 220.4
[M+Na-2H]- 469.94857 188.0
[M]+ 448.97335 196.2
[M]- 448.97445 196.2
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.