CID 567457

Bis(1-chloro-2-propyl)(3-chloro-1-propyl)phosphate

Structural Information

Molecular Formula
C9H18Cl3O4P
SMILES
CC(CCl)OP(=O)(OCCCCl)OC(C)CCl
InChI
InChI=1S/C9H18Cl3O4P/c1-8(6-11)15-17(13,14-5-3-4-10)16-9(2)7-12/h8-9H,3-7H2,1-2H3
InChIKey
QELBXOLVEDEBJG-UHFFFAOYSA-N
Compound name
bis(1-chloropropan-2-yl) 3-chloropropyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.00082 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.008096 163.7
[M+Na]+ 348.990038 171.0
[M-H]- 324.993544 161.9
[M+NH4]+ 344.034643 180.2
[M+K]+ 364.963978 167.3
[M+H-H2O]+ 308.998080 159.6
[M+HCOO]- 370.999021 174.9
[M+CH3COO]- 385.014671 205.3
[M+Na-2H]- 346.975486 163.3
[M]+ 326.00027142 173.9
[M]- 326.00136858 173.9
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

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