CID 117337

Einecs 248-115-7

Structural Information

Molecular Formula
C24H23BrN6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NCC(COC3=CC=CC=C3)O
InChI
InChI=1S/C24H23BrN6O8/c1-14(32)27-19-10-21(26-12-16(33)13-39-17-6-4-3-5-7-17)23(38-2)11-20(19)28-29-24-18(25)8-15(30(34)35)9-22(24)31(36)37/h3-11,16,26,33H,12-13H2,1-2H3,(H,27,32)
InChIKey
QBLLNOJDLUTSGF-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[(2-hydroxy-3-phenoxypropyl)amino]-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.07605 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.08333 225.4
[M+Na]+ 625.06527 225.4
[M-H]- 601.06877 235.8
[M+NH4]+ 620.10987 227.6
[M+K]+ 641.03921 208.8
[M+H-H2O]+ 585.07331 223.9
[M+HCOO]- 647.07425 247.8
[M+CH3COO]- 661.08990 250.8
[M+Na-2H]- 623.05072 231.2
[M]+ 602.07550 242.7
[M]- 602.07660 242.7
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

No patent data available for this compound.