CID 104655

Einecs 258-881-4

Structural Information

Molecular Formula
C16H15BrN6O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NC
InChI
InChI=1S/C16H15BrN6O6/c1-8(24)19-11-6-13(18-2)15(29-3)7-12(11)20-21-16-10(17)4-9(22(25)26)5-14(16)23(27)28/h4-7,18H,1-3H3,(H,19,24)
InChIKey
QBILVGKVVDFNJB-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxy-5-(methylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.02365 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.03093 194.2
[M+Na]+ 489.01287 199.4
[M-H]- 465.01637 204.5
[M+NH4]+ 484.05747 203.5
[M+K]+ 504.98681 181.8
[M+H-H2O]+ 449.02091 194.9
[M+HCOO]- 511.02185 220.5
[M+CH3COO]- 525.03750 230.9
[M+Na-2H]- 486.99832 201.5
[M]+ 466.02310 211.8
[M]- 466.02420 211.8
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.