CID 384668

Nsc674712

Structural Information

Molecular Formula
C49H36Cl2O3P2
SMILES
C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=C(C(=CC5=CC(=C(C=C5)Cl)Cl)C(=O)C(=C4O)[P+](C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)O
InChI
InChI=1S/C49H34Cl2O3P2/c50-43-32-31-35(34-44(43)51)33-42-45(52)48(55(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38)47(54)49(46(42)53)56(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41/h1-34H/p+2
InChIKey
GRQHZMQDOOMIPJ-UHFFFAOYSA-P
Compound name
[3-[(3,4-dichlorophenyl)methylidene]-2,6-dihydroxy-4-oxo-5-triphenylphosphaniumylcyclohexa-1,5-dien-1-yl]-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.1517 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.15898 298.6
[M+Na]+ 827.14092 296.3
[M-H]- 803.14442 311.6
[M+NH4]+ 822.18552 289.4
[M+K]+ 843.11486 279.2
[M+H-H2O]+ 787.14896 279.7
[M+HCOO]- 849.14990 305.5
[M+CH3COO]- 863.16555 271.0
[M+Na-2H]- 825.12637 292.2
[M]+ 804.15115 292.5
[M]- 804.15225 292.5
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.