CID 103180

Einecs 265-410-6

Structural Information

Molecular Formula
C20H18BrN5O6
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-])NCCOCCO
InChI
InChI=1S/C20H18BrN5O6/c21-16-11-13(25(28)29)12-19(26(30)31)20(16)24-23-18-6-5-17(22-7-9-32-10-8-27)14-3-1-2-4-15(14)18/h1-6,11-12,22,27H,7-10H2
InChIKey
UWVWXCLYUOTGDJ-UHFFFAOYSA-N
Compound name
2-[2-[[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.04404 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.05132 205.3
[M+Na]+ 526.03326 208.9
[M-H]- 502.03676 214.4
[M+NH4]+ 521.07786 213.4
[M+K]+ 542.00720 190.5
[M+H-H2O]+ 486.04130 206.3
[M+HCOO]- 548.04224 228.7
[M+CH3COO]- 562.05789 232.9
[M+Na-2H]- 524.01871 214.6
[M]+ 503.04349 223.4
[M]- 503.04459 223.4
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.