CID 51353

1,1,7,7-tetrachloroheptane

Structural Information

Molecular Formula
C7H12Cl4
SMILES
C(CCC(Cl)Cl)CCC(Cl)Cl
InChI
InChI=1S/C7H12Cl4/c8-6(9)4-2-1-3-5-7(10)11/h6-7H,1-5H2
InChIKey
PLTQHBFEOUUGNO-UHFFFAOYSA-N
Compound name
1,1,7,7-tetrachloroheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

235.96931 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97659 146.8
[M+Na]+ 258.95853 153.6
[M-H]- 234.96203 143.5
[M+NH4]+ 254.00313 164.9
[M+K]+ 274.93247 148.2
[M+H-H2O]+ 218.96657 145.2
[M+HCOO]- 280.96751 147.8
[M+CH3COO]- 294.98316 192.5
[M+Na-2H]- 256.94398 147.3
[M]+ 235.96876 148.3
[M]- 235.96986 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe