CID 3070062

1,3-dibenzyl-5-phenyl-5-n-butyl-1,3,5-diazaphosphorinanium bromide

Structural Information

Molecular Formula
C27H34N2P
SMILES
CCCC[P+]1(CN(CN(C1)CC2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H34N2P/c1-2-3-19-30(27-17-11-6-12-18-27)23-28(20-25-13-7-4-8-14-25)22-29(24-30)21-26-15-9-5-10-16-26/h4-18H,2-3,19-24H2,1H3/q+1
InChIKey
UTWBXFNTUPUDBC-UHFFFAOYSA-N
Compound name
1,3-dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.24597 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.25325 213.3
[M+Na]+ 440.23519 214.8
[M-H]- 416.23869 219.7
[M+NH4]+ 435.27979 221.1
[M+K]+ 456.20913 201.9
[M+H-H2O]+ 400.24323 199.2
[M+HCOO]- 462.24417 232.6
[M+CH3COO]- 476.25982 221.1
[M+Na-2H]- 438.22064 212.6
[M]+ 417.24542 207.8
[M]- 417.24652 207.8
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.