CID 136033679

Einecs 274-914-5

Structural Information

Molecular Formula
C16H12N2O8S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C16H12N2O8S2/c19-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(27(21,22)23)8-14(16(12)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
OPHZHONMKSAPCT-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.0035 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.010776 189.1
[M+Na]+ 446.992718 196.4
[M-H]- 422.996224 193.5
[M+NH4]+ 442.037323 197.8
[M+K]+ 462.966658 191.4
[M+H-H2O]+ 407.000760 181.7
[M+HCOO]- 469.001701 199.6
[M+CH3COO]- 483.017351 220.3
[M+Na-2H]- 444.978166 197.5
[M]+ 424.00295142 194.0
[M]- 424.00404858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.