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

135
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 126.2
[M+Na]+ 182.95055 134.8
[M-H]- 158.95405 125.1
[M+NH4]+ 177.99515 148.0
[M+K]+ 198.92449 130.8
[M+H-H2O]+ 142.95859 124.9
[M+HCOO]- 204.95953 133.7
[M+CH3COO]- 218.97518 177.9
[M+Na-2H]- 180.93600 129.9
[M]+ 159.96078 127.8
[M]- 159.96188 127.8
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