CID 3033655

1,1,2,3,4-pentachlorobutene

Structural Information

Molecular Formula
C4H3Cl5
SMILES
C(/C(=C(/C(Cl)Cl)\Cl)/Cl)Cl
InChI
InChI=1S/C4H3Cl5/c5-1-2(6)3(7)4(8)9/h4H,1H2/b3-2+
InChIKey
XRNBDVCEBYZJLN-NSCUHMNNSA-N
Compound name
(E)-1,1,2,3,4-pentachlorobut-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.86774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.87502 140.2
[M+Na]+ 248.85696 147.2
[M-H]- 224.86046 135.7
[M+NH4]+ 243.90156 157.4
[M+K]+ 264.83090 142.4
[M+H-H2O]+ 208.86500 139.7
[M+HCOO]- 270.86594 136.0
[M+CH3COO]- 284.88159 190.6
[M+Na-2H]- 246.84241 139.5
[M]+ 225.86719 137.6
[M]- 225.86829 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe