CID 109087

1,1,1-trichloro-4-methyl-3-pentene

Structural Information

Molecular Formula
C6H9Cl3
SMILES
CC(=CCC(Cl)(Cl)Cl)C
InChI
InChI=1S/C6H9Cl3/c1-5(2)3-4-6(7,8)9/h3H,4H2,1-2H3
InChIKey
AOYBBWIUEUTNBL-UHFFFAOYSA-N
Compound name
5,5,5-trichloro-2-methylpent-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

185.97699 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.98427 135.6
[M+Na]+ 208.96621 144.4
[M-H]- 184.96971 134.5
[M+NH4]+ 204.01081 156.6
[M+K]+ 224.94015 139.3
[M+H-H2O]+ 168.97425 134.2
[M+HCOO]- 230.97519 142.0
[M+CH3COO]- 244.99084 180.8
[M+Na-2H]- 206.95166 139.7
[M]+ 185.97644 137.1
[M]- 185.97754 137.1
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