CID 387505

Nsc681315

Structural Information

Molecular Formula
C52H36Br2O2P2
SMILES
C1=CC=C(C=C1)P(=C2C=CC(=C2)C3=C(C(=O)C(=C(C3=O)Br)C4=CC(=P(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C=C4)Br)(C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C52H36Br2O2P2/c53-49-47(37-31-33-45(35-37)57(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)51(55)50(54)48(52(49)56)38-32-34-46(36-38)58(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-36H
InChIKey
OVNPXHPMVJHWIJ-UHFFFAOYSA-N
Compound name
2,5-dibromo-3,6-bis[3-(triphenyl-lambda5-phosphanylidene)cyclopenta-1,4-dien-1-yl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.0557 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.06298 314.4
[M+Na]+ 935.04492 313.7
[M-H]- 911.04842 332.0
[M+NH4]+ 930.08952 312.7
[M+K]+ 951.01886 304.3
[M+H-H2O]+ 895.05296 313.3
[M+HCOO]- 957.05390 326.6
[M+CH3COO]- 971.06955 314.2
[M+Na-2H]- 933.03037 298.0
[M]+ 912.05515 335.7
[M]- 912.05625 335.7
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.