CID 3090993

60773-33-3

Structural Information

Molecular Formula
C26H14Br2N4O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC3=C(C=C(C=C3)Br)C(=NC4=C2C=C(C=C4)Br)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H14Br2N4O4/c27-17-7-9-23-21(13-17)25(15-3-1-5-19(11-15)31(33)34)29-24-10-8-18(28)14-22(24)26(30-23)16-4-2-6-20(12-16)32(35)36/h1-14H
InChIKey
KGQBKEMOGBZDME-UHFFFAOYSA-N
Compound name
2,8-dibromo-6,12-bis(3-nitrophenyl)benzo[c][1,5]benzodiazocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.9382 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.94548 192.5
[M+Na]+ 626.92742 191.9
[M+NH4]+ 621.97202 192.6
[M+K]+ 642.90136 193.1
[M-H]- 602.93092 193.7
[M+Na-2H]- 624.91287 192.2
[M]+ 603.93765 192.5
[M]- 603.93875 192.5
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.