CID 15299

1,2,2,3,3,4-hexachlorobutane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

261.84442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.851696 158.0
[M+Na]+ 284.833638 164.2
[M-H]- 260.837144 151.6
[M+NH4]+ 279.878243 172.4
[M+K]+ 300.807578 160.0
[M+H-H2O]+ 244.841680 156.6
[M+HCOO]- 306.842621 147.5
[M+CH3COO]- 320.858271 197.7
[M+Na-2H]- 282.819086 158.2
[M]+ 261.84387142 153.2
[M]- 261.84496858 153.2
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