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 182.8
[M+Na]+ 626.92742 185.9
[M-H]- 602.93092 187.0
[M+NH4]+ 621.97202 185.2
[M+K]+ 642.90136 177.8
[M+H-H2O]+ 586.93546 185.4
[M+HCOO]- 648.93640 187.6
[M+CH3COO]- 662.95205 247.1
[M+Na-2H]- 624.91287 183.4
[M]+ 603.93765 196.3
[M]- 603.93875 196.3
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.