CID 105915

67875-05-2

Structural Information

Molecular Formula
C21H19BrN8O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC#N)CCC#N
InChI
InChI=1S/C21H19BrN8O6/c1-13(31)25-16-11-18(28(7-3-5-23)8-4-6-24)20(36-2)12-17(16)26-27-21-15(22)9-14(29(32)33)10-19(21)30(34)35/h9-12H,3-4,7-8H2,1-2H3,(H,25,31)
InChIKey
IQWWXXQLHSFCJP-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-cyanoethyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.0611 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.06838 192.4
[M+Na]+ 581.05032 194.3
[M+NH4]+ 576.09492 196.0
[M+K]+ 597.02426 197.4
[M-H]- 557.05382 190.4
[M+Na-2H]- 579.03577 188.6
[M]+ 558.06055 193.0
[M]- 558.06165 193.0
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.