CID 85517

Einecs 240-672-4

Structural Information

Molecular Formula
C16H12N2O6S
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C(C=C(C=C3)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)
InChIKey
JQBUVPRAKRZKRZ-UHFFFAOYSA-N
Compound name
4-[(2,4-dihydroxyphenyl)diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

360.0416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04888 175.9
[M+Na]+ 383.03082 184.6
[M-H]- 359.03432 181.7
[M+NH4]+ 378.07542 188.0
[M+K]+ 399.00476 180.1
[M+H-H2O]+ 343.03886 168.4
[M+HCOO]- 405.03980 193.0
[M+CH3COO]- 419.05545 212.1
[M+Na-2H]- 381.01627 182.6
[M]+ 360.04105 179.5
[M]- 360.04215 179.5
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