CID 3085536

71598-19-1

Structural Information

Molecular Formula
C26H29BrN8O8
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOCCC#N)CCOCCC#N
InChI
InChI=1S/C26H29BrN8O8/c1-3-25(36)30-20-16-22(33(8-12-42-10-4-6-28)9-13-43-11-5-7-29)24(41-2)17-21(20)31-32-26-19(27)14-18(34(37)38)15-23(26)35(39)40/h14-17H,3-5,8-13H2,1-2H3,(H,30,36)
InChIKey
MOZDFUDLVSYAFF-UHFFFAOYSA-N
Compound name
N-[5-[bis[2-(2-cyanoethoxy)ethyl]amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.12915 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.13643 203.0
[M+Na]+ 683.11837 204.5
[M+NH4]+ 678.16297 206.3
[M+K]+ 699.09231 207.2
[M-H]- 659.12187 201.0
[M+Na-2H]- 681.10382 198.3
[M]+ 660.12860 203.4
[M]- 660.12970 203.4
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.