CID 165759053

2757961-36-5

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

C1[C@@H]2CC(C[C@H]1COC2)C=O

InChI

InChI=1S/C9H14O2/c10-4-7-1-8-3-9(2-7)6-11-5-8/h4,7-9H,1-3,5-6H2/t7?,8-,9+

InChIKey

IIJZNASJBXAGKF-CBLAIPOGSA-N

Compound name

(1R,5S)-3-oxabicyclo[3.3.1]nonane-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 154.09938 Da
Monoisotopic Mass: 0.7
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]+	155.106656	130.2
[M+Na]+	177.088598	135.5
[M-H]-	153.092104	133.0
[M+NH4]+	172.133203	151.5
[M+K]+	193.062538	135.2
[M+H-H2O]+	137.096640	125.1
[M+HCOO]-	199.097581	147.0
[M+CH3COO]-	213.113231	176.1
[M+Na-2H]-	175.074046	138.0
[M]+	154.09883142	126.9
[M]-	154.09992858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.