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
1
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]+ 439.02645 194.0
[M+Na]+ 461.00839 201.3
[M-H]- 437.01189 199.5
[M+NH4]+ 456.05299 202.8
[M+K]+ 476.98233 196.8
[M+H-H2O]+ 421.01643 186.0
[M+HCOO]- 483.01737 205.6
[M+CH3COO]- 497.03302 225.0
[M+Na-2H]- 458.99384 202.2
[M]+ 438.01862 200.8
[M]- 438.01972 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.