CID 106484

Einecs 268-325-2

Structural Information

Molecular Formula
C19H18BrN7O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(C)CCC#N
InChI
InChI=1S/C19H18BrN7O6/c1-11(28)22-14-9-16(25(2)6-4-5-21)18(33-3)10-15(14)23-24-19-13(20)7-12(26(29)30)8-17(19)27(31)32/h7-10H,4,6H2,1-3H3,(H,22,28)
InChIKey
DRFGZSNORGHVNW-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(methyl)amino]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.05748 216.6
[M+Na]+ 542.03942 222.0
[M-H]- 518.04292 223.8
[M+NH4]+ 537.08402 283.1
[M+K]+ 558.01336 205.8
[M+H-H2O]+ 502.04746 209.6
[M+HCOO]- 564.04840 287.1
[M+CH3COO]- 578.06405 247.9
[M+Na-2H]- 540.02487 219.6
[M]+ 519.04965 228.1
[M]- 519.05075 228.1
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

No patent data available for this compound.