CID 6365172

1,1,2,3,4-pentachlorobuta-1,3-diene

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/b2-1-
InChIKey
LMCCPYJNBKRUNQ-UPHRSURJSA-N
Compound name
(3Z)-1,1,2,3,4-pentachlorobuta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

223.8521 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.85938 147.2
[M+Na]+ 246.84132 158.7
[M+NH4]+ 241.88592 154.6
[M+K]+ 262.81526 151.7
[M-H]- 222.84482 145.4
[M+Na-2H]- 244.82677 150.4
[M]+ 223.85155 149.4
[M]- 223.85265 149.4
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