CID 85896

Fenpentadiol

Structural Information

Molecular Formula

C₁₂H₁₇ClO₂

SMILES

CC(C)(CC(C)(C1=CC=C(C=C1)Cl)O)O

InChI

InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3

InChIKey

SNJDSTGQYRTZJT-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4-methylpentane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1547
Patents: 228.0917 Da
Monoisotopic Mass: 2.2
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]+	229.09898	150.3
[M+Na]+	251.08092	158.1
[M-H]-	227.08442	151.5
[M+NH4]+	246.12552	168.4
[M+K]+	267.05486	153.6
[M+H-H2O]+	211.08896	146.7
[M+HCOO]-	273.08990	163.6
[M+CH3COO]-	287.10555	185.0
[M+Na-2H]-	249.06637	156.4
[M]+	228.09115	151.9
[M]-	228.09225	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe