CID 33526

Hexachlorobutane

Structural Information

Molecular Formula
C4H4Cl6
SMILES
C(CC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H4Cl6/c5-3(6,7)1-2-4(8,9)10/h1-2H2
InChIKey
MINPZZUPSSVGJN-UHFFFAOYSA-N
Compound name
1,1,1,4,4,4-hexachlorobutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

166
Patents

261.84442 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.85170 158.3
[M+Na]+ 284.83364 164.7
[M-H]- 260.83714 152.0
[M+NH4]+ 279.87824 172.8
[M+K]+ 300.80758 160.5
[M+H-H2O]+ 244.84168 157.0
[M+HCOO]- 306.84262 147.8
[M+CH3COO]- 320.85827 196.6
[M+Na-2H]- 282.81909 158.5
[M]+ 261.84387 153.4
[M]- 261.84497 153.4
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