CID 78011

Einecs 224-342-7

Structural Information

Molecular Formula
C16H12N2O8S2
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=NC3=C(C=C(C=C3)O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C16H12N2O8S2/c19-10-4-5-13(14(20)8-10)18-17-9-6-12-11(16(7-9)28(24,25)26)2-1-3-15(12)27(21,22)23/h1-8,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
UFXDZIMDGJTGAG-UHFFFAOYSA-N
Compound name
3-[(2,4-dihydroxyphenyl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0035 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.