CID 154699853

Ns00117580

Structural Information

Molecular Formula
C14H11Cl2NO6S
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C14H11Cl2NO6S/c15-9-5-6-11(23-24(20,21)22)13(16)14(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)
InChIKey
OJTDRDPBNNTVRJ-UHFFFAOYSA-N
Compound name
2-[2-(2,6-dichloro-3-sulfooxyanilino)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.9684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.97568 176.1
[M+Na]+ 413.95762 185.0
[M-H]- 389.96112 180.9
[M+NH4]+ 409.00222 187.8
[M+K]+ 429.93156 179.2
[M+H-H2O]+ 373.96566 171.5
[M+HCOO]- 435.96660 183.2
[M+CH3COO]- 449.98225 210.5
[M+Na-2H]- 411.94307 178.3
[M]+ 390.96785 183.4
[M]- 390.96895 183.4
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.