CID 136086364

2,7-naphthalenedisulfonic acid, 4,5-dihydroxy-3-((2-methoxy-4-nitrophenyl)azo)-, sodium salt

Structural Information

Molecular Formula
C17H13N3O11S2
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C17H13N3O11S2/c1-31-13-6-9(20(23)24)2-3-11(13)18-19-16-14(33(28,29)30)5-8-4-10(32(25,26)27)7-12(21)15(8)17(16)22/h2-7,21-22H,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
IJBHWCPHTQFVRU-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

498.99915 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00643 199.3
[M+Na]+ 521.98837 202.5
[M-H]- 497.99187 203.0
[M+NH4]+ 517.03297 203.0
[M+K]+ 537.96231 195.0
[M+H-H2O]+ 481.99641 194.7
[M+HCOO]- 543.99735 209.5
[M+CH3COO]- 558.01300 228.4
[M+Na-2H]- 519.97382 211.6
[M]+ 498.99860 203.1
[M]- 498.99970 203.1
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.