CID 565323

8-methyloctahydrocoumarin

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1CCCC2C1OC(=O)CC2

InChI

InChI=1S/C10H16O2/c1-7-3-2-4-8-5-6-9(11)12-10(7)8/h7-8,10H,2-6H2,1H3

InChIKey

PLUKUDPETUOLLD-UHFFFAOYSA-N

Compound name

8-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 2.3
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]+	169.122316	135.0
[M+Na]+	191.104258	140.4
[M-H]-	167.107764	139.2
[M+NH4]+	186.148863	155.2
[M+K]+	207.078198	140.0
[M+H-H2O]+	151.112300	129.5
[M+HCOO]-	213.113241	151.5
[M+CH3COO]-	227.128891	179.1
[M+Na-2H]-	189.089706	140.5
[M]+	168.11449142	130.3
[M]-	168.11558858	130.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.