CID 10226

Flavianic acid

Structural Information

Molecular Formula
C10H6N2O8S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
InChIKey
FCQJEPASRCXVCB-UHFFFAOYSA-N
Compound name
8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

31
References

21630
Patents

313.9845 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.99178 158.4
[M+Na]+ 336.97372 164.2
[M-H]- 312.97722 160.8
[M+NH4]+ 332.01832 170.2
[M+K]+ 352.94766 152.8
[M+H-H2O]+ 296.98176 161.0
[M+HCOO]- 358.98270 174.6
[M+CH3COO]- 372.99835 185.4
[M+Na-2H]- 334.95917 169.1
[M]+ 313.98395 157.0
[M]- 313.98505 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe