CID 105430

3-chloro-2,2-dimethylpropyl bis(dichloropropyl) phosphate

Structural Information

Molecular Formula
C11H20Cl5O4P
SMILES
CC(C)(COP(=O)(OCCC(Cl)Cl)OCCC(Cl)Cl)CCl
InChI
InChI=1S/C11H20Cl5O4P/c1-11(2,7-12)8-20-21(17,18-5-3-9(13)14)19-6-4-10(15)16/h9-10H,3-8H2,1-2H3
InChIKey
PVFRRNSHBYXYSN-UHFFFAOYSA-N
Compound name
(3-chloro-2,2-dimethylpropyl) bis(3,3-dichloropropyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

421.9542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.96148 182.7
[M+Na]+ 444.94342 188.5
[M-H]- 420.94692 178.6
[M+NH4]+ 439.98802 194.6
[M+K]+ 460.91736 184.1
[M+H-H2O]+ 404.95146 179.7
[M+HCOO]- 466.95240 180.9
[M+CH3COO]- 480.96805 221.3
[M+Na-2H]- 442.92887 180.1
[M]+ 421.95365 189.5
[M]- 421.95475 189.5
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