CID 36389

33243-76-4

Structural Information

Molecular Formula
C8H11Cl3O2
SMILES
CCC(C)(C#C)OC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C8H11Cl3O2/c1-4-7(3,5-2)13-6(12)8(9,10)11/h1,6,12H,5H2,2-3H3
InChIKey
JNEIKGVABVJVOP-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(3-methylpent-1-yn-3-yloxy)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.98247 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98975 149.6
[M+Na]+ 266.97169 160.0
[M-H]- 242.97519 147.7
[M+NH4]+ 262.01629 166.1
[M+K]+ 282.94563 154.6
[M+H-H2O]+ 226.97973 142.8
[M+HCOO]- 288.98067 150.0
[M+CH3COO]- 302.99632 195.4
[M+Na-2H]- 264.95714 152.7
[M]+ 243.98192 147.5
[M]- 243.98302 147.5
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

No patent data available for this compound.