CID 40744

Brn 3974805

Structural Information

Molecular Formula
C8H18Cl3NO4P
SMILES
C[N+](C)(C)CCCOP(=O)(O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C8H17Cl3NO4P/c1-12(2,3)5-4-6-15-17(13,14)16-7-8(9,10)11/h4-7H2,1-3H3/p+1
InChIKey
VFXSEVYWJAGHAE-UHFFFAOYSA-O
Compound name
3-[hydroxy(2,2,2-trichloroethoxy)phosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0039 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01118 163.9
[M+Na]+ 350.99312 171.3
[M-H]- 326.99662 162.7
[M+NH4]+ 346.03772 180.1
[M+K]+ 366.96706 162.7
[M+H-H2O]+ 311.00116 163.1
[M+HCOO]- 373.00210 174.6
[M+CH3COO]- 387.01775 199.1
[M+Na-2H]- 348.97857 171.5
[M]+ 328.00335 170.8
[M]- 328.00445 170.8
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.