CID 108245

2(3h)-benzofuranone, 3-ethylhexahydro-

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCC1C2CCCCC2OC1=O

InChI

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

InChIKey

WUEULGLRESFOFL-UHFFFAOYSA-N

Compound name

3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 29
Patents: 168.11504 Da
Monoisotopic Mass: 2.5
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	136.1
[M+Na]+	191.104258	142.5
[M-H]-	167.107764	140.5
[M+NH4]+	186.148863	158.3
[M+K]+	207.078198	141.8
[M+H-H2O]+	151.112300	131.4
[M+HCOO]-	213.113241	154.8
[M+CH3COO]-	227.128891	178.6
[M+Na-2H]-	189.089706	140.1
[M]+	168.11449142	133.6
[M]-	168.11558858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe