CID 556249

90534-02-4

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

C1C=CCC2C1CC(=O)C2

InChI

InChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2

InChIKey

XTHWLHROZDWGOU-UHFFFAOYSA-N

Compound name

1,3,3a,4,7,7a-hexahydroinden-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 136.08882 Da
Monoisotopic Mass: 1.3
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]+	137.09610	127.4
[M+Na]+	159.07804	134.3
[M-H]-	135.08154	131.4
[M+NH4]+	154.12264	152.0
[M+K]+	175.05198	132.3
[M+H-H2O]+	119.08608	122.5
[M+HCOO]-	181.08702	148.7
[M+CH3COO]-	195.10267	172.1
[M+Na-2H]-	157.06349	132.6
[M]+	136.08827	123.5
[M]-	136.08937	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe