CID 93667

Einecs 260-727-6

Structural Information

Molecular Formula
C21H21BrN6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CC=C)CC(=O)OC
InChI
InChI=1S/C21H21BrN6O8/c1-5-6-26(11-20(30)36-4)17-9-15(23-12(2)29)16(10-19(17)35-3)24-25-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h5,7-10H,1,6,11H2,2-4H3,(H,23,29)
InChIKey
ZBFUAGPRXUDDAB-UHFFFAOYSA-N
Compound name
methyl 2-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-prop-2-enylanilino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.0604 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.06768 255.6
[M+Na]+ 587.04962 271.4
[M-H]- 563.05312 268.8
[M+NH4]+ 582.09422 269.2
[M+K]+ 603.02356 262.2
[M+H-H2O]+ 547.05766 245.0
[M+HCOO]- 609.05860 269.8
[M+CH3COO]- 623.07425 248.8
[M+Na-2H]- 585.03507 248.7
[M]+ 564.05985 242.2
[M]- 564.06095 242.2
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.