CID 26937

Clobutinol

Structural Information

Molecular Formula

C₁₄H₂₂ClNO

SMILES

CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O

InChI

InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3

InChIKey

KVHHQGIIZCJATJ-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 56
References: 2243
Patents: 255.13899 Da
Monoisotopic Mass: 3.2
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]+	256.146266	160.3
[M+Na]+	278.128208	166.4
[M-H]-	254.131714	163.6
[M+NH4]+	273.172813	178.2
[M+K]+	294.102148	163.1
[M+H-H2O]+	238.136250	155.1
[M+HCOO]-	300.137191	176.4
[M+CH3COO]-	314.152841	200.2
[M+Na-2H]-	276.113656	163.2
[M]+	255.13844142	163.5
[M]-	255.13953858	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe