CID 163617

6-ethylideneoctahydro-5,8-methano-2h-benzo-1-pyran

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC=C1CC2CC1C3C2OCCC3

InChI

InChI=1S/C12H18O/c1-2-8-6-9-7-11(8)10-4-3-5-13-12(9)10/h2,9-12H,3-7H2,1H3

InChIKey

UBALJTRHSDXCPY-UHFFFAOYSA-N

Compound name

9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 127
Patents: 178.13577 Da
Monoisotopic Mass: 2.1
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]+	179.143046	141.5
[M+Na]+	201.124988	147.8
[M-H]-	177.128494	145.1
[M+NH4]+	196.169593	166.6
[M+K]+	217.098928	145.4
[M+H-H2O]+	161.133030	137.7
[M+HCOO]-	223.133971	158.2
[M+CH3COO]-	237.149621	154.2
[M+Na-2H]-	199.110436	144.2
[M]+	178.13522142	138.1
[M]-	178.13631858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe