CID 172817

71519-93-2

Structural Information

Molecular Formula
C21H23BrN6O8
SMILES
CCOC(=O)CC(C)NC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C21H23BrN6O8/c1-5-36-20(30)6-11(2)23-17-9-15(24-12(3)29)16(10-19(17)35-4)25-26-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h7-11,23H,5-6H2,1-4H3,(H,24,29)
InChIKey
MTGXPEMQXFZOQS-UHFFFAOYSA-N
Compound name
ethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.07605 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.08333 214.6
[M+Na]+ 589.06527 218.6
[M+NH4]+ 584.10987 221.3
[M+K]+ 605.03921 224.7
[M-H]- 565.06877 211.6
[M+Na-2H]- 587.05072 209.1
[M]+ 566.07550 216.1
[M]- 566.07660 216.1
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.