CID 3088650

1-naphthalenemethanol, 8-(methyldithio)-, acetate

Structural Information

Molecular Formula

C₁₄H₁₄O₂S₂

SMILES

CC(=O)OCC1=CC=CC2=C1C(=CC=C2)SSC

InChI

InChI=1S/C14H14O2S2/c1-10(15)16-9-12-7-3-5-11-6-4-8-13(14(11)12)18-17-2/h3-8H,9H2,1-2H3

InChIKey

PRXJKNLUFIJNDJ-UHFFFAOYSA-N

Compound name

[8-(methyldisulfanyl)naphthalen-1-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.04352 Da
Monoisotopic Mass: 3.4
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]+	279.050796	157.6
[M+Na]+	301.032738	166.0
[M-H]-	277.036244	161.8
[M+NH4]+	296.077343	175.7
[M+K]+	317.006678	160.9
[M+H-H2O]+	261.040780	151.5
[M+HCOO]-	323.041721	169.1
[M+CH3COO]-	337.057371	197.7
[M+Na-2H]-	299.018186	159.5
[M]+	278.04297142	163.4
[M]-	278.04406858	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.