CID 39864

4,4,4-trichlorobut-1-ene

Structural Information

Molecular Formula
C4H5Cl3
SMILES
C=CCC(Cl)(Cl)Cl
InChI
InChI=1S/C4H5Cl3/c1-2-3-4(5,6)7/h2H,1,3H2
InChIKey
AKQZPPKQVZVYCC-UHFFFAOYSA-N
Compound name
4,4,4-trichlorobut-1-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

194
Patents

157.94568 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.95296 128.6
[M+Na]+ 180.93490 141.6
[M+NH4]+ 175.97950 137.8
[M+K]+ 196.90884 134.3
[M-H]- 156.93840 128.0
[M+Na-2H]- 178.92035 133.9
[M]+ 157.94513 131.2
[M]- 157.94623 131.2
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