CID 40497

1-butene, 1,1,2,3,4-pentachloro-

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/h2H,1H2
InChIKey
VKIJNHCNCMHAFN-UHFFFAOYSA-N
Compound name
1,1,2,3,4-pentachlorobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

225.86774 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe