CID 20173

Disodium 4,5-dihydroxy-3-phenylazonaphthalene-2,7-disulphonate

Structural Information

Molecular Formula
C16H12N2O8S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
IJDLCOIGFNUHAQ-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

981
Patents

424.0035 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.01078 189.1
[M+Na]+ 446.99272 196.4
[M-H]- 422.99622 193.5
[M+NH4]+ 442.03732 197.8
[M+K]+ 462.96666 191.4
[M+H-H2O]+ 407.00076 181.7
[M+HCOO]- 469.00170 199.6
[M+CH3COO]- 483.01735 220.3
[M+Na-2H]- 444.97817 197.5
[M]+ 424.00295 194.0
[M]- 424.00405 194.0
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