CID 31393

Schembl9494334

Structural Information

Molecular Formula
C6H6Cl8O
SMILES
C(C(OC(CC(Cl)(Cl)Cl)Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H6Cl8O/c7-3(1-5(9,10)11)15-4(8)2-6(12,13)14/h3-4H,1-2H2
InChIKey
YEHHNHSVUHPNNT-UHFFFAOYSA-N
Compound name
1,1,1,3-tetrachloro-3-(1,3,3,3-tetrachloropropoxy)propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

373.7927 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.799976 187.5
[M+Na]+ 396.781918 189.4
[M-H]- 372.785424 177.1
[M+NH4]+ 391.826523 195.1
[M+K]+ 412.755858 188.1
[M+H-H2O]+ 356.789960 185.4
[M+HCOO]- 418.790901 166.9
[M+CH3COO]- 432.806551 217.0
[M+Na-2H]- 394.767366 180.5
[M]+ 373.79215142 177.1
[M]- 373.79324858 177.1
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