CID 81010

Einecs 229-411-5

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 261.3
[M+Na]+ 605.06022 274.8
[M-H]- 581.06372 272.7
[M+NH4]+ 600.10482 271.8
[M+K]+ 621.03416 265.3
[M+H-H2O]+ 565.06826 249.1
[M+HCOO]- 627.06920 275.2
[M+CH3COO]- 641.08485 248.9
[M+Na-2H]- 603.04567 252.1
[M]+ 582.07045 246.5
[M]- 582.07155 246.5
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.