CID 111431

68921-85-7

Structural Information

Molecular Formula
C11H20Br2Cl3O4P
SMILES
CC(C)(COP(=O)(OC(CCl)CCl)OC(CCl)CBr)CBr
InChI
InChI=1S/C11H20Br2Cl3O4P/c1-11(2,7-13)8-18-21(17,19-9(3-12)4-14)20-10(5-15)6-16/h9-10H,3-8H2,1-2H3
InChIKey
SUKUKUWGEXTENI-UHFFFAOYSA-N
Compound name
(1-bromo-3-chloropropan-2-yl) (3-bromo-2,2-dimethylpropyl) 1,3-dichloropropan-2-yl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

509.85315 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.86043 196.9
[M+Na]+ 532.84237 207.8
[M-H]- 508.84587 199.4
[M+NH4]+ 527.88697 211.3
[M+K]+ 548.81631 188.5
[M+H-H2O]+ 492.85041 203.6
[M+HCOO]- 554.85135 200.3
[M+CH3COO]- 568.86700 229.4
[M+Na-2H]- 530.82782 196.9
[M]+ 509.85260 235.9
[M]- 509.85370 235.9
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