CID 78303

P-bis(diethylphosphono)xylene

Structural Information

Molecular Formula
C16H28O6P2
SMILES
CCOP(=O)(CC1=CC=C(C=C1)CP(=O)(OCC)OCC)OCC
InChI
InChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-9-11-16(12-10-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKey
XTKQUBKFKSHRPS-UHFFFAOYSA-N
Compound name
1,4-bis(diethoxyphosphorylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

177
Patents

378.1361 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14338 194.2
[M+Na]+ 401.12532 198.9
[M-H]- 377.12882 194.7
[M+NH4]+ 396.16992 207.2
[M+K]+ 417.09926 198.5
[M+H-H2O]+ 361.13336 182.4
[M+HCOO]- 423.13430 224.8
[M+CH3COO]- 437.14995 219.2
[M+Na-2H]- 399.11077 194.2
[M]+ 378.13555 205.7
[M]- 378.13665 205.7
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