CID 3044394

57212-17-6

Structural Information

Molecular Formula

C₈H₁₁Cl₃O

SMILES

CCCCC#CC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C8H11Cl3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-4H2,1H3

InChIKey

ZFBPCOZOBDHZLI-UHFFFAOYSA-N

Compound name

1,1,1-trichlorooct-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.98755 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.99483	145.9
[M+Na]+	250.97677	156.3
[M-H]-	226.98027	143.6
[M+NH4]+	246.02137	163.1
[M+K]+	266.95071	149.8
[M+H-H2O]+	210.98481	138.9
[M+HCOO]-	272.98575	147.4
[M+CH3COO]-	287.00140	192.2
[M+Na-2H]-	248.96222	148.4
[M]+	227.98700	142.8
[M]-	227.98810	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.