CID 106484

68052-46-0

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 204.5
[M+Na]+ 542.03942 207.8
[M+NH4]+ 537.08402 210.1
[M+K]+ 558.01336 212.7
[M-H]- 518.04292 201.5
[M+Na-2H]- 540.02487 199.6
[M]+ 519.04965 205.5
[M]- 519.05075 205.5
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.