CID 500024

[3-(ethoxycarbonyl)propyl]triphenylphosphonium bromide

Structural Information

Molecular Formula
C24H26O2P
SMILES
CCOC(=O)CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C24H26O2P/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3/q+1
InChIKey
QDAPTNBPGQKGLW-UHFFFAOYSA-N
Compound name
(4-ethoxy-4-oxobutyl)-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

377.16705 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17433 201.7
[M+Na]+ 400.15627 204.2
[M-H]- 376.15977 208.8
[M+NH4]+ 395.20087 212.3
[M+K]+ 416.13021 193.6
[M+H-H2O]+ 360.16431 191.7
[M+HCOO]- 422.16525 226.0
[M+CH3COO]- 436.18090 211.8
[M+Na-2H]- 398.14172 203.9
[M]+ 377.16650 201.6
[M]- 377.16760 201.6
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

patents stripe