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 321.3
[M+Na]+ 683.11837 331.9
[M-H]- 659.12187 329.9
[M+NH4]+ 678.16297 329.9
[M+K]+ 699.09231 326.1
[M+H-H2O]+ 643.12641 313.7
[M+HCOO]- 705.12735 329.4
[M+CH3COO]- 719.14300 266.7
[M+Na-2H]- 681.10382 314.4
[M]+ 660.12860 311.0
[M]- 660.12970 311.0
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.