CID 94349

Eww1jfm977

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1CCC2=C(C(=O)OC2C1)C

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3

InChIKey

VUVQBYIJRDUVHT-UHFFFAOYSA-N

Compound name

3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 7
References: 886
Patents: 166.09938 Da
Monoisotopic Mass: 1.9
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]+	167.10666	133.5
[M+Na]+	189.08860	142.0
[M-H]-	165.09210	138.8
[M+NH4]+	184.13320	156.3
[M+K]+	205.06254	141.1
[M+H-H2O]+	149.09664	129.2
[M+HCOO]-	211.09758	153.8
[M+CH3COO]-	225.11323	179.4
[M+Na-2H]-	187.07405	138.0
[M]+	166.09883	133.0
[M]-	166.09993	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe