CID 3044394

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

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

Adduct m/z Predicted CCS (Ų)
[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
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.