CID 10997248

441016-97-3

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

COC1C[C@@H]2CC(=O)C[C@@H]2C1

InChI

InChI=1S/C9H14O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?

InChIKey

JUZGULRWIIOVOK-AVSFMBPQSA-N

Compound name

(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 154.09938 Da
Monoisotopic Mass: 0.6
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]+	155.10666	133.9
[M+Na]+	177.08860	141.5
[M-H]-	153.09210	138.2
[M+NH4]+	172.13320	159.7
[M+K]+	193.06254	140.2
[M+H-H2O]+	137.09664	129.8
[M+HCOO]-	199.09758	156.0
[M+CH3COO]-	213.11323	175.8
[M+Na-2H]-	175.07405	136.1
[M]+	154.09883	132.6
[M]-	154.09993	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe