CID 169501844

Alpha-hydroxysertraline ketone

Structural Information

Molecular Formula

C₁₇H₁₅ClO₂

SMILES

CC1=C(C=C(C=C1)[C@@H]2CC(C(=O)C3=CC=CC=C23)O)Cl

InChI

InChI=1S/C17H15ClO2/c1-10-6-7-11(8-15(10)18)14-9-16(19)17(20)13-5-3-2-4-12(13)14/h2-8,14,16,19H,9H2,1H3/t14-,16?/m0/s1

InChIKey

DUNHMNXUAFBZJP-LBAUFKAWSA-N

Compound name

(4S)-4-(3-chloro-4-methylphenyl)-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 286.07605 Da
Monoisotopic Mass: 3.9
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]+	287.083326	162.9
[M+Na]+	309.065268	172.8
[M-H]-	285.068774	169.5
[M+NH4]+	304.109873	180.4
[M+K]+	325.039208	166.1
[M+H-H2O]+	269.073310	156.7
[M+HCOO]-	331.074251	177.7
[M+CH3COO]-	345.089901	175.0
[M+Na-2H]-	307.050716	166.1
[M]+	286.07550142	163.5
[M]-	286.07659858	163.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.