CID 92669

57119-83-2

Structural Information

Molecular Formula
C22H20BrN5O7
SMILES
CC(=O)OCCOCCNC1=CC=C(C2=CC=CC=C21)N=NC3=C(C=C(C=C3Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H20BrN5O7/c1-14(29)35-11-10-34-9-8-24-19-6-7-20(17-5-3-2-4-16(17)19)25-26-22-18(23)12-15(27(30)31)13-21(22)28(32)33/h2-7,12-13,24H,8-11H2,1H3
InChIKey
INEGGYCDKNFPJG-UHFFFAOYSA-N
Compound name
2-[2-[[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]ethoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0546 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.06188 216.7
[M+Na]+ 568.04382 219.5
[M-H]- 544.04732 226.6
[M+NH4]+ 563.08842 223.5
[M+K]+ 584.01776 202.2
[M+H-H2O]+ 528.05186 217.0
[M+HCOO]- 590.05280 240.0
[M+CH3COO]- 604.06845 241.4
[M+Na-2H]- 566.02927 224.7
[M]+ 545.05405 236.6
[M]- 545.05515 236.6
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.