CID 494146

(3-(benzoyloxy)propyl)triphenylphosphonium bromide

Structural Information

Molecular Formula
C28H26O2P
SMILES
C1=CC=C(C=C1)C(=O)OCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H26O2P/c29-28(24-14-5-1-6-15-24)30-22-13-23-31(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
MHJBKNAXBGYZHI-UHFFFAOYSA-N
Compound name
3-benzoyloxypropyl(triphenyl)phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

425.16705 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17433 214.8
[M+Na]+ 448.15627 216.3
[M-H]- 424.15977 224.3
[M+NH4]+ 443.20087 222.4
[M+K]+ 464.13021 204.5
[M+H-H2O]+ 408.16431 202.9
[M+HCOO]- 470.16525 238.3
[M+CH3COO]- 484.18090 219.7
[M+Na-2H]- 446.14172 216.6
[M]+ 425.16650 212.6
[M]- 425.16760 212.6
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.