CID 57405

98491-15-7

Structural Information

Molecular Formula
C8H9Cl3O2
SMILES
CCC(C)(C#C)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H9Cl3O2/c1-4-7(3,5-2)13-6(12)8(9,10)11/h1H,5H2,2-3H3
InChIKey
CEBMSOIOJPXFRK-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.96681 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.97409 149.0
[M+Na]+ 264.95603 160.2
[M-H]- 240.95953 148.4
[M+NH4]+ 260.00063 166.2
[M+K]+ 280.92997 154.9
[M+H-H2O]+ 224.96407 142.0
[M+HCOO]- 286.96501 150.8
[M+CH3COO]- 300.98066 196.2
[M+Na-2H]- 262.94148 152.5
[M]+ 241.96626 147.9
[M]- 241.96736 147.9
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.