CID 494178

Benzyl 3-(triphenylphosphoranyl)propylcarbamate

Structural Information

Molecular Formula
C29H29NO2P
SMILES
C1=CC=C(C=C1)COC(=O)NCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H28NO2P/c31-29(32-24-25-14-5-1-6-15-25)30-22-13-23-33(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/p+1
InChIKey
LDVRMOGNIYUVJI-UHFFFAOYSA-O
Compound name
triphenyl-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1936 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20088 220.3
[M+Na]+ 477.18282 220.3
[M-H]- 453.18632 229.4
[M+NH4]+ 472.22742 226.4
[M+K]+ 493.15676 208.5
[M+H-H2O]+ 437.19086 208.0
[M+HCOO]- 499.19180 244.4
[M+CH3COO]- 513.20745 226.7
[M+Na-2H]- 475.16827 222.6
[M]+ 454.19305 217.7
[M]- 454.19415 217.7
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.