CID 105522

Einecs 266-861-1

Structural Information

Molecular Formula
C17H17BrN6O6
SMILES
CCNC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C17H17BrN6O6/c1-4-19-14-7-12(20-9(2)25)13(8-16(14)30-3)21-22-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8,19H,4H2,1-3H3,(H,20,25)
InChIKey
DBNNFEUEAYSBCO-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(ethylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

480.03928 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.04656 198.7
[M+Na]+ 503.02850 203.6
[M-H]- 479.03200 208.9
[M+NH4]+ 498.07310 207.5
[M+K]+ 519.00244 185.7
[M+H-H2O]+ 463.03654 199.3
[M+HCOO]- 525.03748 224.7
[M+CH3COO]- 539.05313 233.6
[M+Na-2H]- 501.01395 205.6
[M]+ 480.03873 216.6
[M]- 480.03983 216.6
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

patents stripe