CID 197009

(p-nitrobenzyl)triphenylphosphonium bromide

Structural Information

Molecular Formula
C25H21NO2P
SMILES
C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1
InChIKey
ZFMVEZFICPFPQL-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

413
Patents

398.13098 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13826 203.1
[M+Na]+ 421.12020 204.7
[M-H]- 397.12370 213.2
[M+NH4]+ 416.16480 211.0
[M+K]+ 437.09414 189.3
[M+H-H2O]+ 381.12824 196.1
[M+HCOO]- 443.12918 228.5
[M+CH3COO]- 457.14483 211.1
[M+Na-2H]- 419.10565 209.0
[M]+ 398.13043 198.0
[M]- 398.13153 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe