CID 115792

64050-68-6

Structural Information

Molecular Formula
C7H12Br2Cl3O4P
SMILES
CCOP(=O)(OCCCCl)OC(C(Cl)(Cl)Br)Br
InChI
InChI=1S/C7H12Br2Cl3O4P/c1-2-14-17(13,15-5-3-4-10)16-6(8)7(9,11)12/h6H,2-5H2,1H3
InChIKey
QHQZQPWXCNVOKK-UHFFFAOYSA-N
Compound name
3-chloropropyl (1,2-dibromo-2,2-dichloroethyl) ethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.79056 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.79784 180.8
[M+Na]+ 476.77978 193.2
[M-H]- 452.78328 183.8
[M+NH4]+ 471.82438 196.9
[M+K]+ 492.75372 174.4
[M+H-H2O]+ 436.78782 188.2
[M+HCOO]- 498.78876 185.9
[M+CH3COO]- 512.80441 220.4
[M+Na-2H]- 474.76523 183.5
[M]+ 453.79001 219.2
[M]- 453.79111 219.2
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

No patent data available for this compound.