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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08333 162.9
[M+Na]+ 309.06527 172.8
[M-H]- 285.06877 169.5
[M+NH4]+ 304.10987 180.4
[M+K]+ 325.03921 166.1
[M+H-H2O]+ 269.07331 156.7
[M+HCOO]- 331.07425 177.7
[M+CH3COO]- 345.08990 175.0
[M+Na-2H]- 307.05072 166.1
[M]+ 286.07550 163.5
[M]- 286.07660 163.5
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.