CID 172817

Einecs 275-589-2

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 258.3
[M+Na]+ 589.06527 272.6
[M-H]- 565.06877 270.4
[M+NH4]+ 584.10987 269.5
[M+K]+ 605.03921 263.7
[M+H-H2O]+ 549.07331 246.5
[M+HCOO]- 611.07425 270.3
[M+CH3COO]- 625.08990 247.5
[M+Na-2H]- 587.05072 250.1
[M]+ 566.07550 243.7
[M]- 566.07660 243.7
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.