CID 15707

1,2,4-trichlorobutane

Structural Information

Molecular Formula
C4H7Cl3
SMILES
C(CCl)C(CCl)Cl
InChI
InChI=1S/C4H7Cl3/c5-2-1-4(7)3-6/h4H,1-3H2
InChIKey
PIQHRAXKAGNHCM-UHFFFAOYSA-N
Compound name
1,2,4-trichlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

159.96133 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.96861 127.0
[M+Na]+ 182.95055 135.7
[M-H]- 158.95405 125.6
[M+NH4]+ 177.99515 148.7
[M+K]+ 198.92449 131.4
[M+H-H2O]+ 142.95859 125.4
[M+HCOO]- 204.95953 135.2
[M+CH3COO]- 218.97518 177.1
[M+Na-2H]- 180.93600 131.6
[M]+ 159.96078 129.0
[M]- 159.96188 129.0
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