CID 2724043

6-(5-chloro-2-hydroxy-4-sulfophenylazo)-5-hydroxy-1-naphthalenesulfonic acid

Structural Information

Molecular Formula
C16H11ClN2O8S2
SMILES
C1=CC2=C(C=CC(=C2O)N=NC3=CC(=C(C=C3O)S(=O)(=O)O)Cl)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C16H11ClN2O8S2/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24/h1-7,20-21H,(H,22,23,24)(H,25,26,27)
InChIKey
AYHLSSSEVIQUHA-UHFFFAOYSA-N
Compound name
6-[(5-chloro-2-hydroxy-4-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

457.96454 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.97182 193.5
[M+Na]+ 480.95376 202.0
[M-H]- 456.95726 198.6
[M+NH4]+ 475.99836 202.2
[M+K]+ 496.92770 196.3
[M+H-H2O]+ 440.96180 187.8
[M+HCOO]- 502.96274 199.8
[M+CH3COO]- 516.97839 225.1
[M+Na-2H]- 478.93921 201.3
[M]+ 457.96399 201.1
[M]- 457.96509 201.1
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