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

29
Patents

249.99286 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00014 148.1
[M+Na]+ 272.98208 156.5
[M-H]- 248.98558 145.8
[M+NH4]+ 268.02668 166.9
[M+K]+ 288.95602 152.9
[M+H-H2O]+ 232.99012 143.6
[M+HCOO]- 294.99106 165.8
[M+CH3COO]- 309.00671 187.5
[M+Na-2H]- 270.96753 151.5
[M]+ 249.99231 156.5
[M]- 249.99341 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