CID 89123

1,1,1,3,3-pentachlorobutane

Structural Information

Molecular Formula
C4H5Cl5
SMILES
CC(CC(Cl)(Cl)Cl)(Cl)Cl
InChI
InChI=1S/C4H5Cl5/c1-3(5,6)2-4(7,8)9/h2H2,1H3
InChIKey
FFBFEBDZFWMXBE-UHFFFAOYSA-N
Compound name
1,1,1,3,3-pentachlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

368
Patents

227.88339 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.890666 146.6
[M+Na]+ 250.872608 154.5
[M-H]- 226.876114 142.5
[M+NH4]+ 245.917213 164.0
[M+K]+ 266.846548 149.8
[M+H-H2O]+ 210.880650 145.7
[M+HCOO]- 272.881591 141.6
[M+CH3COO]- 286.897241 190.0
[M+Na-2H]- 248.858056 149.5
[M]+ 227.88284142 144.7
[M]- 227.88393858 144.7
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