CID 29031

1,2,3-trichlorobutane

Structural Information

Molecular Formula
C4H7Cl3
SMILES
CC(C(CCl)Cl)Cl
InChI
InChI=1S/C4H7Cl3/c1-3(6)4(7)2-5/h3-4H,2H2,1H3
InChIKey
RMZZAEDPBSKZOM-UHFFFAOYSA-N
Compound name
1,2,3-trichlorobutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

109
Patents

159.96133 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.96861 127.6
[M+Na]+ 182.95055 140.2
[M+NH4]+ 177.99515 137.0
[M+K]+ 198.92449 133.4
[M-H]- 158.95405 127.5
[M+Na-2H]- 180.93600 132.6
[M]+ 159.96078 130.1
[M]- 159.96188 130.1
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