CID 3586491

(4-oxo-4-phenylbutyl)triphenylphosphonium bromide

Structural Information

Molecular Formula
C28H26OP
SMILES
C1=CC=C(C=C1)C(=O)CCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H26OP/c29-28(24-14-5-1-6-15-24)22-13-23-30(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27/h1-12,14-21H,13,22-23H2/q+1
InChIKey
YVVGFOACQGAWRN-UHFFFAOYSA-N
Compound name
(4-oxo-4-phenylbutyl)-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17212 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17940 211.2
[M+Na]+ 432.16134 212.8
[M-H]- 408.16484 220.6
[M+NH4]+ 427.20594 219.5
[M+K]+ 448.13528 200.4
[M+H-H2O]+ 392.16938 199.6
[M+HCOO]- 454.17032 234.5
[M+CH3COO]- 468.18597 218.5
[M+Na-2H]- 430.14679 212.9
[M]+ 409.17157 207.9
[M]- 409.17267 207.9
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.