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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05080 157.6
[M+Na]+ 301.03274 166.0
[M-H]- 277.03624 161.8
[M+NH4]+ 296.07734 175.7
[M+K]+ 317.00668 160.9
[M+H-H2O]+ 261.04078 151.5
[M+HCOO]- 323.04172 169.1
[M+CH3COO]- 337.05737 197.7
[M+Na-2H]- 299.01819 159.5
[M]+ 278.04297 163.4
[M]- 278.04407 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.