CID 3084663

37395-76-9

Structural Information

Molecular Formula
C19H21BrN6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCO)CCO
InChI
InChI=1S/C19H21BrN6O8/c1-11(29)21-14-9-16(24(3-5-27)4-6-28)18(34-2)10-15(14)22-23-19-13(20)7-12(25(30)31)8-17(19)26(32)33/h7-10,27-28H,3-6H2,1-2H3,(H,21,29)
InChIKey
OGRKIVPKJJWCRE-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

540.0604 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.06768 208.9
[M+Na]+ 563.04962 212.7
[M+NH4]+ 558.09422 215.4
[M+K]+ 579.02356 218.7
[M-H]- 539.05312 205.7
[M+Na-2H]- 561.03507 203.7
[M]+ 540.05985 210.1
[M]- 540.06095 210.1
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

patents stripe