CID 75594

2481-86-9

Structural Information

Molecular Formula
C23H15N2O7S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)O)O
InChI
InChI=1S/C23H14N2O7S/c24-25-17-11-9-14-15(21(17)27)7-4-8-19(14)33(30,31)32-18-12-10-16(22(28)23(18)29)20(26)13-5-2-1-3-6-13/h1-12,24,27H/p+1
InChIKey
BLJMPBTUSMITOM-UHFFFAOYSA-O
Compound name
5-(4-benzoyl-2,3-dihydroxyphenoxy)sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

463.06 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06728 225.2
[M+Na]+ 486.04922 234.4
[M-H]- 462.05272 231.7
[M+NH4]+ 481.09382 230.9
[M+K]+ 502.02316 222.9
[M+H-H2O]+ 446.05726 212.1
[M+HCOO]- 508.05820 235.1
[M+CH3COO]- 522.07385 230.2
[M+Na-2H]- 484.03467 228.7
[M]+ 463.05945 222.4
[M]- 463.06055 222.4
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.