CID 85408

16421-40-2

Structural Information

Molecular Formula
C26H25ClN6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CC3=CC=CC=C3
InChI
InChI=1S/C26H25ClN6O8/c1-16(34)28-21-13-23(31(9-10-41-17(2)35)15-18-7-5-4-6-8-18)25(40-3)14-22(21)29-30-26-20(27)11-19(32(36)37)12-24(26)33(38)39/h4-8,11-14H,9-10,15H2,1-3H3,(H,28,34)
InChIKey
DFAKODSMQXHLIH-UHFFFAOYSA-N
Compound name
2-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

584.1422 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14948 234.8
[M+Na]+ 607.13142 239.5
[M+NH4]+ 602.17602 242.5
[M+K]+ 623.10536 245.9
[M-H]- 583.13492 231.9
[M+Na-2H]- 605.11687 228.3
[M]+ 584.14165 236.7
[M]- 584.14275 236.7
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

patents stripe