CID 135502102

Einecs 227-496-3

Structural Information

Molecular Formula
C17H14N2O8S2
SMILES
COC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H14N2O8S2/c1-27-14-5-3-2-4-13(14)18-19-16-15(29(24,25)26)9-10-8-11(28(21,22)23)6-7-12(10)17(16)20/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26)
InChIKey
WKNNKELKRCVCAL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

438.01917 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.026446 194.0
[M+Na]+ 461.008388 201.3
[M-H]- 437.011894 199.5
[M+NH4]+ 456.052993 202.8
[M+K]+ 476.982328 196.8
[M+H-H2O]+ 421.016430 186.0
[M+HCOO]- 483.017371 205.6
[M+CH3COO]- 497.033021 225.0
[M+Na-2H]- 458.993836 202.2
[M]+ 438.01862142 200.8
[M]- 438.01971858 200.8
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.