CID 8059

1,4-dichlorobutane

Structural Information

Molecular Formula
C4H8Cl2
SMILES
C(CCCl)CCl
InChI
InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2
InChIKey
KJDRSWPQXHESDQ-UHFFFAOYSA-N
Compound name
1,4-dichlorobutane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

9927
Patents

126.000305 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.00758 120.7
[M+Na]+ 148.98952 129.8
[M-H]- 124.99303 120.4
[M+NH4]+ 144.03413 144.2
[M+K]+ 164.96346 126.4
[M+H-H2O]+ 108.99756 118.6
[M+HCOO]- 170.99851 135.4
[M+CH3COO]- 185.01416 170.4
[M+Na-2H]- 146.97497 127.8
[M]+ 125.99976 123.6
[M]- 126.00085 123.6
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