CID 50257

Einecs 272-569-5

Structural Information

Molecular Formula
C21H20BrN7O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CC=C
InChI
InChI=1S/C21H20BrN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)
InChIKey
WUAQCCUTLFMZFP-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.06586 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.07314 224.4
[M+Na]+ 568.05508 229.2
[M-H]- 544.05858 231.3
[M+NH4]+ 563.09968 287.3
[M+K]+ 584.02902 212.3
[M+H-H2O]+ 528.06312 217.1
[M+HCOO]- 590.06406 290.9
[M+CH3COO]- 604.07971 251.7
[M+Na-2H]- 566.04053 226.5
[M]+ 545.06531 235.8
[M]- 545.06641 235.8
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.