CID 19094

Chloralodol

Structural Information

Molecular Formula

C₈H₁₅Cl₃O₃

SMILES

CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

InChIKey

QVFWZNCVPCJQOP-UHFFFAOYSA-N

Compound name

2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 61736
Patents: 264.00867 Da
Monoisotopic Mass: 2.1
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]+	265.015946	150.1
[M+Na]+	286.997888	157.1
[M-H]-	263.001394	146.9
[M+NH4]+	282.042493	167.0
[M+K]+	302.971828	152.8
[M+H-H2O]+	247.005930	149.4
[M+HCOO]-	309.006871	151.7
[M+CH3COO]-	323.022521	189.8
[M+Na-2H]-	284.983336	152.7
[M]+	264.00812142	153.0
[M]-	264.00921858	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe