CID 12017

1,2-dichlorobutane

Structural Information

Molecular Formula
C4H8Cl2
SMILES
CCC(CCl)Cl
InChI
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
InChIKey
PQBOTZNYFQWRHU-UHFFFAOYSA-N
Compound name
1,2-dichlorobutane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

1208
Patents

126.000305 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.00758 119.8
[M+Na]+ 148.98952 132.7
[M+NH4]+ 144.03413 129.6
[M+K]+ 164.96346 125.6
[M-H]- 124.99303 120.2
[M+Na-2H]- 146.97497 125.4
[M]+ 125.99976 122.3
[M]- 126.00085 122.3
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