CID 21419783

Phosphoric acid hydrogen bis(3-chloropropyl) ester

Structural Information

Molecular Formula
C6H13Cl2O4P
SMILES
C(COP(=O)(O)OCCCCl)CCl
InChI
InChI=1S/C6H13Cl2O4P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h1-6H2,(H,9,10)
InChIKey
YVIREDXEFYERAF-UHFFFAOYSA-N
Compound name
bis(3-chloropropyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

249.99286 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.000136 148.1
[M+Na]+ 272.982078 156.5
[M-H]- 248.985584 145.8
[M+NH4]+ 268.026683 166.9
[M+K]+ 288.956018 152.9
[M+H-H2O]+ 232.990120 143.6
[M+HCOO]- 294.991061 165.8
[M+CH3COO]- 309.006711 187.5
[M+Na-2H]- 270.967526 151.5
[M]+ 249.99231142 156.5
[M]- 249.99340858 156.5
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

patents stripe