CID 19821

1,1,1,7-tetrachloroheptane

Structural Information

Molecular Formula
C7H12Cl4
SMILES
C(CCCCl)CCC(Cl)(Cl)Cl
InChI
InChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2
InChIKey
HIZWVJSDYNNBMS-UHFFFAOYSA-N
Compound name
1,1,1,7-tetrachloroheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

235.96931 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97659 149.7
[M+Na]+ 258.95853 157.3
[M-H]- 234.96203 146.5
[M+NH4]+ 254.00313 168.0
[M+K]+ 274.93247 151.5
[M+H-H2O]+ 218.96657 147.9
[M+HCOO]- 280.96751 150.7
[M+CH3COO]- 294.98316 190.7
[M+Na-2H]- 256.94398 152.6
[M]+ 235.96876 151.5
[M]- 235.96986 151.5
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