CID 588214

Naphthalan

Structural Information

Molecular Formula

C₁₂H₁₀O

SMILES

C1C2=CC=CC3=C2C(=CC=C3)CO1

InChI

InChI=1S/C12H10O/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-6H,7-8H2

InChIKey

OMRSFKWMIDIMKJ-UHFFFAOYSA-N

Compound name

3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 42
References: 204
Patents: 170.07317 Da
Monoisotopic Mass: 2.4
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]+	171.080446	131.4
[M+Na]+	193.062388	139.4
[M-H]-	169.065894	136.7
[M+NH4]+	188.106993	152.8
[M+K]+	209.036328	137.3
[M+H-H2O]+	153.070430	125.2
[M+HCOO]-	215.071371	151.3
[M+CH3COO]-	229.087021	145.3
[M+Na-2H]-	191.047836	143.0
[M]+	170.07262142	131.3
[M]-	170.07371858	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe