CID 494103

Nsc116689

Structural Information

Molecular Formula
C28H27NO2P
SMILES
CC1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H27NO2P/c1-21-4-14-26(15-5-21)32(27-16-6-22(2)7-17-27,28-18-8-23(3)9-19-28)20-24-10-12-25(13-11-24)29(30)31/h4-19H,20H2,1-3H3/q+1
InChIKey
XDTBVNXPTROPBL-UHFFFAOYSA-N
Compound name
tris(4-methylphenyl)-[(4-nitrophenyl)methyl]phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.17795 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18523 217.1
[M+Na]+ 463.16717 219.9
[M-H]- 439.17067 227.8
[M+NH4]+ 458.21177 224.3
[M+K]+ 479.14111 204.2
[M+H-H2O]+ 423.17521 209.8
[M+HCOO]- 485.17615 241.4
[M+CH3COO]- 499.19180 222.7
[M+Na-2H]- 461.15262 219.7
[M]+ 440.17740 214.1
[M]- 440.17850 214.1
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

No patent data available for this compound.