CID 117706

8,9,10,11-tetrabromo-12h-phthaloperin-12-one

Structural Information

Molecular Formula
C18H6Br4N2O
SMILES
C1=CC2=C3C(=C1)N=C4C5=C(C(=C(C(=C5Br)Br)Br)Br)C(=O)N4C3=CC=C2
InChI
InChI=1S/C18H6Br4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H
InChIKey
OHTFRFYHAZBZIK-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrabromo-2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

581.7214 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.72868 156.2
[M+Na]+ 604.71062 162.0
[M-H]- 580.71412 160.7
[M+NH4]+ 599.75522 165.8
[M+K]+ 620.68456 152.5
[M+H-H2O]+ 564.71866 175.1
[M+HCOO]- 626.71960 160.2
[M+CH3COO]- 640.73525 163.4
[M+Na-2H]- 602.69607 159.2
[M]+ 581.72085 195.4
[M]- 581.72195 195.4
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