CID 53446769

2,2'-((2,3-dibromobut-2-ene-1,4-diyl)bis(oxy))bis(3-chloropropan-1-ol)

Structural Information

Molecular Formula
C10H16Br2Cl2O4
SMILES
C(C(CCl)OCC(=C(COC(CO)CCl)Br)Br)O
InChI
InChI=1S/C10H16Br2Cl2O4/c11-9(5-17-7(1-13)3-15)10(12)6-18-8(2-14)4-16/h7-8,15-16H,1-6H2
InChIKey
LLZFJDOCPOIVBL-UHFFFAOYSA-N
Compound name
3-chloro-2-[2,3-dibromo-4-(1-chloro-3-hydroxypropan-2-yl)oxybut-2-enoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.87924 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.886516 168.2
[M+Na]+ 450.868458 177.0
[M-H]- 426.871964 169.2
[M+NH4]+ 445.913063 182.9
[M+K]+ 466.842398 158.0
[M+H-H2O]+ 410.876500 176.3
[M+HCOO]- 472.877441 171.1
[M+CH3COO]- 486.893091 215.3
[M+Na-2H]- 448.853906 168.5
[M]+ 427.87869142 203.8
[M]- 427.87978858 203.8
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.