CID 5052545

(4-butoxybenzyl)triphenylphosphonium bromide

Structural Information

Molecular Formula
C29H30OP
SMILES
CCCCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H30OP/c1-2-3-23-30-26-21-19-25(20-22-26)24-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22H,2-3,23-24H2,1H3/q+1
InChIKey
IZWNWLSIFMFWJB-UHFFFAOYSA-N
Compound name
(4-butoxyphenyl)methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

425.20343 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21071 217.5
[M+Na]+ 448.19265 219.6
[M-H]- 424.19615 227.0
[M+NH4]+ 443.23725 225.6
[M+K]+ 464.16659 207.0
[M+H-H2O]+ 408.20069 205.5
[M+HCOO]- 470.20163 241.2
[M+CH3COO]- 484.21728 222.7
[M+Na-2H]- 446.17810 219.0
[M]+ 425.20288 216.1
[M]- 425.20398 216.1
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