CID 27126

1,3,3-trichlorobutane

Structural Information

Molecular Formula
C4H7Cl3
SMILES
CC(CCCl)(Cl)Cl
InChI
InChI=1S/C4H7Cl3/c1-4(6,7)2-3-5/h2-3H2,1H3
InChIKey
VHRSGZSWEJBMSI-UHFFFAOYSA-N
Compound name
1,3,3-trichlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

159.96133 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.96861 128.0
[M+Na]+ 182.95055 137.4
[M-H]- 158.95405 127.0
[M+NH4]+ 177.99515 150.0
[M+K]+ 198.92449 133.0
[M+H-H2O]+ 142.95859 126.7
[M+HCOO]- 204.95953 135.7
[M+CH3COO]- 218.97518 176.6
[M+Na-2H]- 180.93600 134.3
[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