CID 106483

Einecs 268-324-7

Structural Information

Molecular Formula
C17H17BrN6O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(C)C
InChI
InChI=1S/C17H17BrN6O6/c1-9(25)19-12-7-14(22(2)3)16(30-4)8-13(12)20-21-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8H,1-4H3,(H,19,25)
InChIKey
GBPDMIVQWNYIEM-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(dimethylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.03928 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.04656 199.5
[M+Na]+ 503.02850 204.5
[M-H]- 479.03200 210.9
[M+NH4]+ 498.07310 261.0
[M+K]+ 519.00244 188.0
[M+H-H2O]+ 463.03654 200.1
[M+HCOO]- 525.03748 225.9
[M+CH3COO]- 539.05313 236.4
[M+Na-2H]- 501.01395 205.6
[M]+ 480.03873 218.4
[M]- 480.03983 218.4
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.