CID 79466

Nitrazine yellow

Structural Information

Molecular Formula
C16H10N4O11S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,21H,(H,26,27,28)(H,29,30,31)
InChIKey
AYCFJUKXFTYTGH-UHFFFAOYSA-N
Compound name
3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

2009
Patents

497.97876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.98604 198.4
[M+Na]+ 520.96798 205.0
[M+NH4]+ 516.01258 208.1
[M+K]+ 536.94192 214.1
[M-H]- 496.97148 197.9
[M+Na-2H]- 518.95343 197.2
[M]+ 497.97821 202.0
[M]- 497.97931 202.0
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