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]+ 327.00810 163.7
[M+Na]+ 348.99004 171.0
[M-H]- 324.99354 161.9
[M+NH4]+ 344.03464 180.2
[M+K]+ 364.96398 167.3
[M+H-H2O]+ 308.99808 159.6
[M+HCOO]- 370.99902 174.9
[M+CH3COO]- 385.01467 205.3
[M+Na-2H]- 346.97549 163.3
[M]+ 326.00027 173.9
[M]- 326.00137 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

No literature data available for this compound.

Patent stripe

patents stripe