CID 39864

Trichlorobutene

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

208
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 127.3
[M+Na]+ 180.93490 137.0
[M-H]- 156.93840 126.3
[M+NH4]+ 175.97950 149.3
[M+K]+ 196.90884 132.0
[M+H-H2O]+ 140.94294 126.1
[M+HCOO]- 202.94388 135.1
[M+CH3COO]- 216.95953 175.0
[M+Na-2H]- 178.92035 133.5
[M]+ 157.94513 128.6
[M]- 157.94623 128.6
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