CID 3017657

1,1,4-trichlorobutane

Structural Information

Molecular Formula
C4H7Cl3
SMILES
C(CC(Cl)Cl)CCl
InChI
InChI=1S/C4H7Cl3/c5-3-1-2-4(6)7/h4H,1-3H2
InChIKey
RDCXWDUHESIPFX-UHFFFAOYSA-N
Compound name
1,1,4-trichlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

137
Patents

159.96133 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.96861 127.0
[M+Na]+ 182.95055 139.9
[M+NH4]+ 177.99515 136.5
[M+K]+ 198.92449 132.4
[M-H]- 158.95405 127.1
[M+Na-2H]- 180.93600 132.4
[M]+ 159.96078 129.7
[M]- 159.96188 129.7
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