CID 81010

6522-67-4

Structural Information

Molecular Formula
C21H23BrN6O9
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NCCC(=O)OCCOC
InChI
InChI=1S/C21H23BrN6O9/c1-12(29)24-15-10-17(23-5-4-20(30)37-7-6-35-2)19(36-3)11-16(15)25-26-21-14(22)8-13(27(31)32)9-18(21)28(33)34/h8-11,23H,4-7H2,1-3H3,(H,24,29)
InChIKey
ASPNMPVSOMVHRA-UHFFFAOYSA-N
Compound name
2-methoxyethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.071 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.07828 216.0
[M+Na]+ 605.06022 219.9
[M+NH4]+ 600.10482 222.6
[M+K]+ 621.03416 226.0
[M-H]- 581.06372 213.1
[M+Na-2H]- 603.04567 210.5
[M]+ 582.07045 217.4
[M]- 582.07155 217.4
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.