CID 99734

Ethanol, 1-(1,1-dimethyl-2-propynyloxy)-2,2,2-trichloro-

Structural Information

Molecular Formula
C7H9Cl3O2
SMILES
CC(C)(C#C)OC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C7H9Cl3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h1,5,11H,2-3H3
InChIKey
RNKGVZHCPIRTEZ-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(2-methylbut-3-yn-2-yloxy)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.96681 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97409 145.7
[M+Na]+ 252.95603 156.4
[M-H]- 228.95953 144.0
[M+NH4]+ 248.00063 162.7
[M+K]+ 268.92997 151.3
[M+H-H2O]+ 212.96407 139.1
[M+HCOO]- 274.96501 146.3
[M+CH3COO]- 288.98066 192.8
[M+Na-2H]- 250.94148 149.2
[M]+ 229.96626 143.2
[M]- 229.96736 143.2
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.