CID 127831

1,2,3-trichloro-2-butene

Structural Information

Molecular Formula
C4H5Cl3
SMILES
CC(=C(CCl)Cl)Cl
InChI
InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h2H2,1H3
InChIKey
GANXLRLPPXLNTI-UHFFFAOYSA-N
Compound name
1,2,3-trichlorobut-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

157.94568 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.952956 125.4
[M+Na]+ 180.934898 134.3
[M-H]- 156.938404 124.3
[M+NH4]+ 175.979503 147.3
[M+K]+ 196.908838 129.8
[M+H-H2O]+ 140.942940 124.2
[M+HCOO]- 202.943881 133.1
[M+CH3COO]- 216.959531 176.3
[M+Na-2H]- 178.920346 129.0
[M]+ 157.94513142 126.3
[M]- 157.94622858 126.3
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