CID 177159

1,1,2,3,4-pentachloro-1,3-butadiene

Structural Information

Molecular Formula
C4HCl5
SMILES
C(=C(C(=C(Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C4HCl5/c5-1-2(6)3(7)4(8)9/h1H
InChIKey
LMCCPYJNBKRUNQ-UHFFFAOYSA-N
Compound name
1,1,2,3,4-pentachlorobuta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

223.8521 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.859376 139.8
[M+Na]+ 246.841318 147.2
[M-H]- 222.844824 135.4
[M+NH4]+ 241.885923 157.1
[M+K]+ 262.815258 141.9
[M+H-H2O]+ 206.849360 139.4
[M+HCOO]- 268.850301 135.8
[M+CH3COO]- 282.865951 189.2
[M+Na-2H]- 244.826766 139.1
[M]+ 223.85155142 136.5
[M]- 223.85264858 136.5
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