CID 83297

1,1,1-trichlorobutane

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1241
Patents

159.96133 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.968606 128.2
[M+Na]+ 182.950548 137.6
[M-H]- 158.954054 127.2
[M+NH4]+ 177.995153 150.3
[M+K]+ 198.924488 133.3
[M+H-H2O]+ 142.958590 127.0
[M+HCOO]- 204.959531 135.9
[M+CH3COO]- 218.975181 175.9
[M+Na-2H]- 180.935996 134.5
[M]+ 159.96078142 130.2
[M]- 159.96187858 130.2
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