CID 6427076

2(3h)-benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1C2CCC(=CC2OC1=O)C

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3

InChIKey

NQWBFQXRASPNLB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 446
Patents: 166.09938 Da
Monoisotopic Mass: 1.7
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]+	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