CID 221195

Nsc5428

Structural Information

Molecular Formula
C16H11N3O10S2
SMILES
C1=CC(=C(C=C1N=NC2=C3C=C(C=C(C3=C(C=C2)O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O10S2/c20-13-4-2-11(10-6-9(30(24,25)26)7-14(21)16(10)13)18-17-8-1-3-12(19(22)23)15(5-8)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)
InChIKey
CPRQPOGKOSXTEW-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-8-[(4-nitro-3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.9886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.99588 192.6
[M+Na]+ 491.97782 196.4
[M-H]- 467.98132 196.4
[M+NH4]+ 487.02242 197.6
[M+K]+ 507.95176 188.0
[M+H-H2O]+ 451.98586 188.4
[M+HCOO]- 513.98680 203.2
[M+CH3COO]- 528.00245 221.8
[M+Na-2H]- 489.96327 205.1
[M]+ 468.98805 194.6
[M]- 468.98915 194.6
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.